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PUBCHEM-ZINC02880605

 MMsINC code: MMs02952184
Type: Neutral
Formula: C14H17ClN2O
SMILES:   Clc1ccccc1OCCCCCn1ccnc1
InChI:   InChI=1/C14H17ClN2O/c15-13-6-2-3-7-14(13)18-11-5-1-4-9-17-10-8-16-12-17/h2-3,6-8,10,12H,1,4-5,9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.756 g/mol  logS: -3.06743  SlogP: 4.0522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319069  Sterimol/B1: 2.53965  Sterimol/B2: 3.38919  Sterimol/B3: 3.8197
  Sterimol/B4: 6.44813  Sterimol/L: 17.8668 
 
 Surface and Volume Properties
  Accessible surface: 530.524  Positive charged surface: 344.475  Negative charged surface: 186.049  Volume: 261.25
  Hydrophobic surface: 493.421  Hydrophilic surface: 37.103
 
 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.