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ASINEX-ZINC01346530

 MMsINC code: MMs00241910
Type: Neutral
Formula: C24H23ClN4O
SMILES:   Clc1cc(NC(=O)N(Cc2ccc(cc2)C)CCc2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C24H23ClN4O/c1-17-9-11-18(12-10-17)16-29(24(30)26-20-6-4-5-19(25)15-20)14-13-23-27-21-7-2-3-8-22(21)28-23/h2-12,15H,13-14,16H2,1H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4554 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: 0.100442  Sterimol/B1: 2.21418  Sterimol/B2: 3.02598  Sterimol/B3: 4.96543
  Sterimol/B4: 11.7961  Sterimol/L: 18.6613 
 
 Surface and Volume Properties
  Accessible surface: 728.899  Positive charged surface: 401.625  Negative charged surface: 327.274  Volume: 402.25
  Hydrophobic surface: 657.836  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.