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CHEMBRIDGE-ZINC04810552

 MMsINC code: MMs00789116
Type: Neutral
Formula: C14H15ClN2O
SMILES:   Clc1cccc(CC=C)c1OCCn1ccnc1
InChI:   InChI=1/C14H15ClN2O/c1-2-4-12-5-3-6-13(15)14(12)18-10-9-17-8-7-16-11-17/h2-3,5-8,11H,1,4,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.74 g/mol  logS: -3.62028  SlogP: 3.61037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882989  Sterimol/B1: 2.097  Sterimol/B2: 3.04977  Sterimol/B3: 3.53334
  Sterimol/B4: 8.45355  Sterimol/L: 13.5293 
 
 Surface and Volume Properties
  Accessible surface: 498.041  Positive charged surface: 304.563  Negative charged surface: 193.478  Volume: 257.625
  Hydrophobic surface: 412.586  Hydrophilic surface: 85.455
 
 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.