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ENAMINE-ZINC05253413

 MMsINC code: MMs01601588
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1cc2c(N=CN(CC(=O)NC3CCCc4c3cccc4)C2=O)cc1
InChI:   InChI=1/C20H18ClN3O2/c21-14-8-9-17-16(10-14)20(26)24(12-22-17)11-19(25)23-18-7-3-5-13-4-1-2-6-15(13)18/h1-2,4,6,8-10,12,18H,3,5,7,11H2,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -5.55736  SlogP: 3.74487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046697  Sterimol/B1: 2.54695  Sterimol/B2: 3.41725  Sterimol/B3: 3.68036
  Sterimol/B4: 7.84256  Sterimol/L: 16.5508 
 
 Surface and Volume Properties
  Accessible surface: 601.603  Positive charged surface: 343.417  Negative charged surface: 258.186  Volume: 335.125
  Hydrophobic surface: 504.83  Hydrophilic surface: 96.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.