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ASINEX-ZINC01339472

 MMsINC code: MMs00239284
Type: Neutral
Formula: C25H27ClN2O2
SMILES:   Clc1nc2c(cc1CN(C(=O)C1CC1)CCc1ccc(OC)cc1)cc(cc2)CC
InChI:   InChI=1/C25H27ClN2O2/c1-3-17-6-11-23-20(14-17)15-21(24(26)27-23)16-28(25(29)19-7-8-19)13-12-18-4-9-22(30-2)10-5-18/h4-6,9-11,14-15,19H,3,7-8,12-13,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.956 g/mol  logS: -6.23686  SlogP: 5.70684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140895  Sterimol/B1: 2.26291  Sterimol/B2: 3.91483  Sterimol/B3: 6.45285
  Sterimol/B4: 11.1932  Sterimol/L: 17.5518 
 
 Surface and Volume Properties
  Accessible surface: 728.33  Positive charged surface: 440.563  Negative charged surface: 284.505  Volume: 417.25
  Hydrophobic surface: 613.069  Hydrophilic surface: 115.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.