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ASINEX-ZINC00050882

MMsINC code: MMs00065051

Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C19H19ClN2O2/c1-13(14-5-3-2-4-6-14)21-19(24)15-11-18(23)22(12-15)17-9-7-16(20)8-10-17/h2-10,13,15H,11-12H2,1H3,(H,21,24)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -4.27019  SlogP: 3.6658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812735  Sterimol/B1: 2.09523  Sterimol/B2: 2.81943  Sterimol/B3: 5.55018
  Sterimol/B4: 5.75408  Sterimol/L: 19.065 
 
 Surface and Volume Properties
  Accessible surface: 593.48  Positive charged surface: 308.349  Negative charged surface: 285.131  Volume: 324.5
  Hydrophobic surface: 513.5  Hydrophilic surface: 79.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.