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ASINEX-ZINC00315163

MMsINC code: MMs00116947

Type: Neutral
Formula: C18H17ClN2O2
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C18H17ClN2O2/c1-12-4-2-3-5-16(12)20-18(23)13-10-17(22)21(11-13)15-8-6-14(19)7-9-15/h2-9,13H,10-11H2,1H3,(H,20,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -4.15941  SlogP: 3.64002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491834  Sterimol/B1: 2.17323  Sterimol/B2: 2.27814  Sterimol/B3: 4.26853
  Sterimol/B4: 6.25964  Sterimol/L: 18.5102 
 
 Surface and Volume Properties
  Accessible surface: 569.522  Positive charged surface: 301.44  Negative charged surface: 268.083  Volume: 305.125
  Hydrophobic surface: 507.613  Hydrophilic surface: 61.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.