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CHEMBRIDGE-ZINC04809889

MMsINC code: MMs00788458

Type: Neutral
Formula: C14H17ClN2O
SMILES:   Clc1ccc(OCCCCn2ccnc2)cc1C
InChI:   InChI=1/C14H17ClN2O/c1-12-10-13(4-5-14(12)15)18-9-3-2-7-17-8-6-16-11-17/h4-6,8,10-11H,2-3,7,9H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.3228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.756 g/mol  logS: -3.02613  SlogP: 3.97052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325316  Sterimol/B1: 2.49376  Sterimol/B2: 3.39626  Sterimol/B3: 3.8135
  Sterimol/B4: 5.39652  Sterimol/L: 17.2556 
 
 Surface and Volume Properties
  Accessible surface: 523.978  Positive charged surface: 342.718  Negative charged surface: 181.26  Volume: 262
  Hydrophobic surface: 482.855  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.