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CHEMBRIDGE-ZINC01116746

 MMsINC code: MMs00663465
Type: Neutral
Formula: C23H20N4O4
SMILES:   O(CCn1c2c(nc1NC(=O)c1cc([N+](=O)[O-])ccc1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C23H20N4O4/c1-16-6-4-9-19(14-16)31-13-12-26-21-11-3-2-10-20(21)24-23(26)25-22(28)17-7-5-8-18(15-17)27(29)30/h2-11,14-15H,12-13H2,1H3,(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -7.37919  SlogP: 4.85062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069792  Sterimol/B1: 2.90733  Sterimol/B2: 3.06551  Sterimol/B3: 5.07702
  Sterimol/B4: 11.855  Sterimol/L: 18.2318 
 
 Surface and Volume Properties
  Accessible surface: 714.789  Positive charged surface: 367.57  Negative charged surface: 347.218  Volume: 387
  Hydrophobic surface: 566.95  Hydrophilic surface: 147.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.