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IBS-ZINC05321756

 MMsINC code: MMs01938375
Type: Neutral
Formula: C19H17ClN2O2
SMILES:   Clc1cc2c3c([nH]c2cc1)CCN(C3)C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C19H17ClN2O2/c1-24-14-4-2-3-12(9-14)19(23)22-8-7-18-16(11-22)15-10-13(20)5-6-17(15)21-18/h2-6,9-10,21H,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.81 g/mol  logS: -4.60428  SlogP: 4.29477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11228  Sterimol/B1: 2.32797  Sterimol/B2: 5.20707  Sterimol/B3: 5.4043
  Sterimol/B4: 6.859  Sterimol/L: 14.9535 
 
 Surface and Volume Properties
  Accessible surface: 572.691  Positive charged surface: 341.616  Negative charged surface: 225.825  Volume: 311.75
  Hydrophobic surface: 501.75  Hydrophilic surface: 70.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.