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ASINEX-ZINC00825812

 MMsINC code: MMs00182900
Type: Neutral
Formula: C28H19N3O6
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)c2ccc(N3C(=O)c4c(cccc4)C3=O)cc2[N+](
=O)[O-])cc1
InChI:   InChI=1/C28H19N3O6/c32-26(29-19-10-13-21(14-11-19)37-17-18-6-2-1-3-7-18)24-15-12-20(16-25(24)31(35)36)30-27(33)22-8-4-5-9-23(22)28(30)34/h1-16H,17H2,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.475 g/mol  logS: -8.33709  SlogP: 5.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138826  Sterimol/B1: 3.00543  Sterimol/B2: 4.23694  Sterimol/B3: 4.25563
  Sterimol/B4: 5.20394  Sterimol/L: 26.3212 
 
 Surface and Volume Properties
  Accessible surface: 780.699  Positive charged surface: 390.847  Negative charged surface: 389.852  Volume: 436.75
  Hydrophobic surface: 602.481  Hydrophilic surface: 178.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.