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CHEMBRIDGE-ZINC02900131

 MMsINC code: MMs00738706
Type: Neutral
Formula: C13H15ClN2O
SMILES:   Clc1cccc(C)c1OCCCn1ccnc1
InChI:   InChI=1/C13H15ClN2O/c1-11-4-2-5-12(14)13(11)17-9-3-7-16-8-6-15-10-16/h2,4-6,8,10H,3,7,9H2,1H3

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Potential Energy
Epot(MMFF94)=42.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.729 g/mol  logS: -2.82436  SlogP: 3.58042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323994  Sterimol/B1: 2.25079  Sterimol/B2: 2.53381  Sterimol/B3: 3.28395
  Sterimol/B4: 7.22823  Sterimol/L: 15.4666 
 
 Surface and Volume Properties
  Accessible surface: 485.669  Positive charged surface: 302.328  Negative charged surface: 183.341  Volume: 242
  Hydrophobic surface: 443.928  Hydrophilic surface: 41.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.