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PUBCHEM-ZINC01753076

 MMsINC code: MMs02820018
Type: Neutral
Formula: C18H17ClN2O
SMILES:   Clc1ccc(cc1)COCc1ccccc1Cn1ccnc1
InChI:   InChI=1/C18H17ClN2O/c19-18-7-5-15(6-8-18)12-22-13-17-4-2-1-3-16(17)11-21-10-9-20-14-21/h1-10,14H,11-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.8 g/mol  logS: -4.2694  SlogP: 5.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915688  Sterimol/B1: 2.33126  Sterimol/B2: 3.32768  Sterimol/B3: 4.13451
  Sterimol/B4: 7.95976  Sterimol/L: 16.5233 
 
 Surface and Volume Properties
  Accessible surface: 562.109  Positive charged surface: 322.762  Negative charged surface: 239.347  Volume: 303.125
  Hydrophobic surface: 506.152  Hydrophilic surface: 55.957
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.