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ASINEX-ZINC04851728

 MMsINC code: MMs00382127
Type: Neutral
Formula: C25H18N2O4
SMILES:   O=C1N(c2ccccc2[N+](=O)[O-])C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3
)C
InChI:   InChI=1/C25H18N2O4/c1-25-16-10-4-2-8-14(16)20(15-9-3-5-11-17(15)25)21-22(25)24(29)26(23(21)28)18-12-6-7-13-19(18)27(30)31/h2-13,20-22H,1H3/t20-,21-,22-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -6.4882  SlogP: 4.1655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197268  Sterimol/B1: 1.969  Sterimol/B2: 5.09375  Sterimol/B3: 5.87612
  Sterimol/B4: 6.9244  Sterimol/L: 14.8065 
 
 Surface and Volume Properties
  Accessible surface: 607.613  Positive charged surface: 295.174  Negative charged surface: 312.439  Volume: 369
  Hydrophobic surface: 477.751  Hydrophilic surface: 129.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.