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ASINEX-ZINC00832898

 MMsINC code: MMs00186022
Type: Neutral
Formula: C32H26N4O4
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1cnc(nc1)-c1ccc(NC(=O)c2cc(O
C)ccc2)cc1
InChI:   InChI=1/C32H26N4O4/c1-39-28-7-3-5-23(17-28)31(37)35-26-13-9-21(10-14-26)25-19-33-30(34-20-25)22-11-15-27(16-12-22)36-32(38)24-6-4-8-29(18-24)40-2/h3-20H,1-2H3,(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.584 g/mol  logS: -9.44052  SlogP: 6.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00362909  Sterimol/B1: 2.6919  Sterimol/B2: 2.69472  Sterimol/B3: 2.99034
  Sterimol/B4: 5.77746  Sterimol/L: 31.4716 
 
 Surface and Volume Properties
  Accessible surface: 881.843  Positive charged surface: 551.992  Negative charged surface: 311.221  Volume: 504.125
  Hydrophobic surface: 764.009  Hydrophilic surface: 117.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.