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CHEMBRIDGE-ZINC00188808

 MMsINC code: MMs00594180
Type: Neutral
Formula: C15H17ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(CCC3)C(=O)NCC
InChI:   InChI=1/C15H17ClN2O/c1-2-17-15(19)11-5-3-4-10-12-8-9(16)6-7-13(12)18-14(10)11/h6-8,11,18H,2-5H2,1H3,(H,17,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.767 g/mol  logS: -3.87222  SlogP: 3.37727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410606  Sterimol/B1: 2.76305  Sterimol/B2: 3.4456  Sterimol/B3: 3.94497
  Sterimol/B4: 6.12759  Sterimol/L: 16.3546 
 
 Surface and Volume Properties
  Accessible surface: 504.286  Positive charged surface: 307.716  Negative charged surface: 190.676  Volume: 262.375
  Hydrophobic surface: 429.126  Hydrophilic surface: 75.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.