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PUBCHEM-ZINC04547304

 MMsINC code: MMs03131975
Type: Neutral
Formula: C23H20N4O4
SMILES:   O(CCn1c2c(nc1NC(=O)c1ccc([N+](=O)[O-])cc1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C23H20N4O4/c1-16-5-4-6-19(15-16)31-14-13-26-21-8-3-2-7-20(21)24-23(26)25-22(28)17-9-11-18(12-10-17)27(29)30/h2-12,15H,13-14H2,1H3,(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.759 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: 0.0712574  Sterimol/B1: 3.03366  Sterimol/B2: 3.52088  Sterimol/B3: 5.09091
  Sterimol/B4: 12.4385  Sterimol/L: 17.2724 
 
 Surface and Volume Properties
  Accessible surface: 718.32  Positive charged surface: 368.73  Negative charged surface: 349.589  Volume: 385.875
  Hydrophobic surface: 568.583  Hydrophilic surface: 149.737
 
 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.