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ENAMINE-ZINC06640451

 MMsINC code: MMs01688996
Type: Tautomer
Formula: C21H18ClN3
SMILES:   Clc1ccccc1C(CNc1ncccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H18ClN3/c22-19-9-3-1-7-15(19)17(14-25-21-11-5-6-12-23-21)18-13-24-20-10-4-2-8-16(18)20/h1-13,17,24H,14H2,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.849 g/mol  logS: -4.73048  SlogP: 5.4603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182273  Sterimol/B1: 2.9287  Sterimol/B2: 3.18009  Sterimol/B3: 5.93646
  Sterimol/B4: 8.56963  Sterimol/L: 15.8742 
 
 Surface and Volume Properties
  Accessible surface: 601.732  Positive charged surface: 321.238  Negative charged surface: 275.777  Volume: 335.5
  Hydrophobic surface: 526.703  Hydrophilic surface: 75.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01688995
ENAMINE-ZINC06640451