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NIH-ZINC02880469

 MMsINC code: MMs02524736
Type: Neutral
Formula: C13H15ClN2O
SMILES:   Clc1ccccc1OCCCCn1ccnc1
InChI:   InChI=1/C13H15ClN2O/c14-12-5-1-2-6-13(12)17-10-4-3-8-16-9-7-15-11-16/h1-2,5-7,9,11H,3-4,8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6127 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: 0.0392182  Sterimol/B1: 2.56039  Sterimol/B2: 3.57419  Sterimol/B3: 3.63029
  Sterimol/B4: 6.53258  Sterimol/L: 16.1342 
 
 Surface and Volume Properties
  Accessible surface: 501.305  Positive charged surface: 317.797  Negative charged surface: 183.509  Volume: 243.625
  Hydrophobic surface: 463.074  Hydrophilic surface: 38.231
 
 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.