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AURORAFEINCHEMIE-ZINC01896932

 MMsINC code: MMs00449215
Type: Neutral
Formula: C23H20N4O4
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccc([N+](=O)[O-])cc1)
C1CC1
InChI:   InChI=1/C23H20N4O4/c28-20-12-25(14-9-10-14)23(29)19-11-17-16-3-1-2-4-18(16)24-21(17)22(26(19)20)13-5-7-15(8-6-13)27(30)31/h1-8,14,19,22,24H,9-12H2/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -5.37764  SlogP: 3.01887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106603  Sterimol/B1: 2.4214  Sterimol/B2: 3.24625  Sterimol/B3: 4.79458
  Sterimol/B4: 12.1414  Sterimol/L: 16.0187 
 
 Surface and Volume Properties
  Accessible surface: 636.614  Positive charged surface: 353.982  Negative charged surface: 277.784  Volume: 374.5
  Hydrophobic surface: 449.052  Hydrophilic surface: 187.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.