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ASINEX-ZINC01360685

 MMsINC code: MMs00246246
Type: Neutral
Formula: C24H23ClN4O
SMILES:   Clc1cc(NC(=O)N(CCc2ccccc2)CCc2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C24H23ClN4O/c25-19-9-6-10-20(17-19)26-24(30)29(15-13-18-7-2-1-3-8-18)16-14-23-27-21-11-4-5-12-22(21)28-23/h1-12,17H,13-16H2,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.928 g/mol  logS: -5.96675  SlogP: 5.53554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054072  Sterimol/B1: 2.41536  Sterimol/B2: 3.41335  Sterimol/B3: 4.00972
  Sterimol/B4: 13.2243  Sterimol/L: 17.5147 
 
 Surface and Volume Properties
  Accessible surface: 732.164  Positive charged surface: 399.037  Negative charged surface: 333.127  Volume: 404.375
  Hydrophobic surface: 669.82  Hydrophilic surface: 62.344
 
 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.