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ASINEX-ZINC01360625

 MMsINC code: MMs00246220
Type: Neutral
Formula: C24H23ClN4O
SMILES:   Clc1ccc(NC(=O)N(Cc2ccc(cc2)C)CCc2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C24H23ClN4O/c1-17-6-8-18(9-7-17)16-29(24(30)26-20-12-10-19(25)11-13-20)15-14-23-27-21-4-2-3-5-22(21)28-23/h2-13H,14-16H2,1H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.928 g/mol  logS: -6.3792  SlogP: 6.06789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100266  Sterimol/B1: 2.2243  Sterimol/B2: 2.92826  Sterimol/B3: 5.02153
  Sterimol/B4: 12.6173  Sterimol/L: 18.416 
 
 Surface and Volume Properties
  Accessible surface: 728.536  Positive charged surface: 401.195  Negative charged surface: 327.341  Volume: 404.75
  Hydrophobic surface: 657.473  Hydrophilic surface: 71.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.