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IBS-ZINC05343661

 MMsINC code: MMs01940749
Type: Neutral
Formula: C19H18ClN3O3
SMILES:   Clc1cc(NC(=O)c2[nH]nc(c2)-c2ccc(C)c(C)c2O)c(OC)cc1
InChI:   InChI=1/C19H18ClN3O3/c1-10-4-6-13(18(24)11(10)2)14-9-16(23-22-14)19(25)21-15-8-12(20)5-7-17(15)26-3/h4-9,24H,1-3H3,(H,21,25)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.824 g/mol  logS: -5.39612  SlogP: 4.31344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015587  Sterimol/B1: 2.71084  Sterimol/B2: 3.36038  Sterimol/B3: 5.00434
  Sterimol/B4: 5.97397  Sterimol/L: 18.6916 
 
 Surface and Volume Properties
  Accessible surface: 629.44  Positive charged surface: 363.867  Negative charged surface: 265.573  Volume: 337.625
  Hydrophobic surface: 494.677  Hydrophilic surface: 134.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.