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PUBCHEM-ZINC02497233

MMsINC code: MMs02889681

Type: Neutral
Formula: C13H15ClN2O
SMILES:   Clc1ccc(OCCCCn2ccnc2)cc1
InChI:   InChI=1/C13H15ClN2O/c14-12-3-5-13(6-4-12)17-10-2-1-8-16-9-7-15-11-16/h3-7,9,11H,1-2,8,10H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.7943 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: 0.0385472  Sterimol/B1: 2.55909  Sterimol/B2: 3.35425  Sterimol/B3: 3.84695
  Sterimol/B4: 5.31441  Sterimol/L: 17.2756 
 
 Surface and Volume Properties
  Accessible surface: 500.933  Positive charged surface: 315.252  Negative charged surface: 185.682  Volume: 243.875
  Hydrophobic surface: 458.583  Hydrophilic surface: 42.35
 
 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.