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PUBCHEM-ZINC02880550

 MMsINC code: MMs02952178
Type: Neutral
Formula: C13H15ClN2O
SMILES:   Clc1cc(OCCCCn2ccnc2)ccc1
InChI:   InChI=1/C13H15ClN2O/c14-12-4-3-5-13(10-12)17-9-2-1-7-16-8-6-15-11-16/h3-6,8,10-11H,1-2,7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.729 g/mol  logS: -2.86566  SlogP: 3.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391568  Sterimol/B1: 3.18229  Sterimol/B2: 3.38915  Sterimol/B3: 3.81471
  Sterimol/B4: 5.90664  Sterimol/L: 16.1322 
 
 Surface and Volume Properties
  Accessible surface: 506.295  Positive charged surface: 316.402  Negative charged surface: 189.893  Volume: 242.875
  Hydrophobic surface: 462.366  Hydrophilic surface: 43.929
 
 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.