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PUBCHEM-ZINC02032036

 MMsINC code: MMs02859090
Type: Neutral
Formula: C19H18ClN3O
SMILES:   Clc1cc2c-3c([nH]c2cc1)C(=O)N(c1c-3cccc1)CCN(C)C
InChI:   InChI=1/C19H18ClN3O/c1-22(2)9-10-23-16-6-4-3-5-13(16)17-14-11-12(20)7-8-15(14)21-18(17)19(23)24/h3-8,11,21H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.826 g/mol  logS: -5.10476  SlogP: 4.0101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416497  Sterimol/B1: 2.73285  Sterimol/B2: 3.97063  Sterimol/B3: 4.78365
  Sterimol/B4: 5.71178  Sterimol/L: 16.6807 
 
 Surface and Volume Properties
  Accessible surface: 561.553  Positive charged surface: 327.844  Negative charged surface: 228.156  Volume: 318
  Hydrophobic surface: 495.659  Hydrophilic surface: 65.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02859091
PUBCHEM-ZINC02032036