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PUBCHEM-ZINC00573461

 MMsINC code: MMs02707487
Type: Neutral
Formula: C19H15ClN2O
SMILES:   Clc1cc2NC(=O)/C(/c2cc1)=C/c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C19H15ClN2O/c1-2-11-4-3-5-14-12(10-21-18(11)14)8-16-15-7-6-13(20)9-17(15)22-19(16)23/h3-10,21H,2H2,1H3,(H,22,23)/b16-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.795 g/mol  logS: -5.69256  SlogP: 4.87637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682924  Sterimol/B1: 2.99427  Sterimol/B2: 3.86168  Sterimol/B3: 3.87633
  Sterimol/B4: 7.14354  Sterimol/L: 14.0155 
 
 Surface and Volume Properties
  Accessible surface: 546.068  Positive charged surface: 274.571  Negative charged surface: 266.758  Volume: 300.375
  Hydrophobic surface: 414.794  Hydrophilic surface: 131.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.