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CHEMBRIDGE-ZINC02746140

 MMsINC code: MMs00714873
Type: Neutral
Formula: C21H24Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H24Cl2N2O2/c22-18-8-9-20(19(23)15-18)27-14-4-7-21(26)25-12-10-24(11-13-25)16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.341 g/mol  logS: -4.86874  SlogP: 4.7632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261254  Sterimol/B1: 2.53077  Sterimol/B2: 2.72787  Sterimol/B3: 3.99774
  Sterimol/B4: 8.0049  Sterimol/L: 20.8602 
 
 Surface and Volume Properties
  Accessible surface: 705.43  Positive charged surface: 409.457  Negative charged surface: 295.973  Volume: 379.125
  Hydrophobic surface: 667.17  Hydrophilic surface: 38.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00714874
CHEMBRIDGE-ZINC02746140