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IBS-ZINC05052011

 MMsINC code: MMs01918830
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H23ClN2O4/c1-24(2)11-12-25-19(14-7-9-16(23)10-8-14)18(21(27)22(25)28)20(26)15-5-4-6-17(13-15)29-3/h4-10,13,18-19H,11-12H2,1-3H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -4.4435  SlogP: 2.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103641  Sterimol/B1: 2.40962  Sterimol/B2: 2.91523  Sterimol/B3: 6.09804
  Sterimol/B4: 10.9674  Sterimol/L: 17.8598 
 
 Surface and Volume Properties
  Accessible surface: 682.961  Positive charged surface: 417.524  Negative charged surface: 265.438  Volume: 388
  Hydrophobic surface: 576.995  Hydrophilic surface: 105.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01918834
IBS-ZINC05052011


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MMs01918832
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MMs01918837
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MMs01918833
IBS-ZINC05052011