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IBS-ZINC02363746

 MMsINC code: MMs01844003
Type: Neutral
Formula: C21H22ClN3O5
SMILES:   Clc1cc(NC(=O)CC2N(CCNC2=O)C(=O)c2ccc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C21H22ClN3O5/c1-29-15-6-3-13(4-7-15)21(28)25-10-9-23-20(27)17(25)12-19(26)24-16-11-14(22)5-8-18(16)30-2/h3-8,11,17H,9-10,12H2,1-2H3,(H,23,27)(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.876 g/mol  logS: -4.45983  SlogP: 2.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116448  Sterimol/B1: 2.36502  Sterimol/B2: 4.8223  Sterimol/B3: 6.13883
  Sterimol/B4: 10.2483  Sterimol/L: 15.9481 
 
 Surface and Volume Properties
  Accessible surface: 675.755  Positive charged surface: 445.828  Negative charged surface: 229.927  Volume: 381.875
  Hydrophobic surface: 557.883  Hydrophilic surface: 117.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.