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CHEMBRIDGE-ZINC00317198

 MMsINC code: MMs00607883
Type: Tautomer
Formula: C18H19ClN2
SMILES:   Clc1ccccc1Cn1c2c(nc1CC(C)C)cccc2
InChI:   InChI=1/C18H19ClN2/c1-13(2)11-18-20-16-9-5-6-10-17(16)21(18)12-14-7-3-4-8-15(14)19/h3-10,13H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.817 g/mol  logS: -5.42528  SlogP: 5.20287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174921  Sterimol/B1: 2.10082  Sterimol/B2: 3.5908  Sterimol/B3: 4.97959
  Sterimol/B4: 8.30204  Sterimol/L: 12.723 
 
 Surface and Volume Properties
  Accessible surface: 515.872  Positive charged surface: 290.244  Negative charged surface: 225.627  Volume: 296.5
  Hydrophobic surface: 448.864  Hydrophilic surface: 67.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00607882
CHEMBRIDGE-ZINC00317198