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CHEMBRIDGE-ZINC04841300

 MMsINC code: MMs00798478
Type: Neutral
Formula: C16H15ClN2O
SMILES:   Clc1c2c(ccc1OCCCn1ccnc1)cccc2
InChI:   InChI=1/C16H15ClN2O/c17-16-14-5-2-1-4-13(14)6-7-15(16)20-11-3-9-19-10-8-18-12-19/h1-2,4-8,10,12H,3,9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.762 g/mol  logS: -4.54177  SlogP: 4.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02734  Sterimol/B1: 3.44497  Sterimol/B2: 3.76955  Sterimol/B3: 3.95193
  Sterimol/B4: 5.07522  Sterimol/L: 17.759 
 
 Surface and Volume Properties
  Accessible surface: 534.167  Positive charged surface: 320.292  Negative charged surface: 202.804  Volume: 274.25
  Hydrophobic surface: 497.046  Hydrophilic surface: 37.121
 
 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.