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CHEMBRIDGE-ZINC02472396

 MMsINC code: MMs00709932
Type: Neutral
Formula: C15H19ClN2O
SMILES:   Clc1c(cc(OCCCCn2ccnc2)cc1C)C
InChI:   InChI=1/C15H19ClN2O/c1-12-9-14(10-13(2)15(12)16)19-8-4-3-6-18-7-5-17-11-18/h5,7,9-11H,3-4,6,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.783 g/mol  logS: -3.1866  SlogP: 4.27894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328099  Sterimol/B1: 2.44054  Sterimol/B2: 3.41037  Sterimol/B3: 3.80571
  Sterimol/B4: 6.47036  Sterimol/L: 17.2705 
 
 Surface and Volume Properties
  Accessible surface: 547.356  Positive charged surface: 370.106  Negative charged surface: 177.25  Volume: 277.25
  Hydrophobic surface: 506.233  Hydrophilic surface: 41.123
 
 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.