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ASINEX-ZINC04321705

 MMsINC code: MMs00325882
Type: Neutral
Formula: C25H18N2O4
SMILES:   O=C1N(c2ccc(cc2[N+](=O)[O-])C)C(=O)C2C1C1c3c(C2c2c1cccc2)ccc
c3
InChI:   InChI=1/C25H18N2O4/c1-13-10-11-18(19(12-13)27(30)31)26-24(28)22-20-14-6-2-3-7-15(14)21(23(22)25(26)29)17-9-5-4-8-16(17)20/h2-12,20-23H,1H3/t20-,21+,22-,23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -6.4469  SlogP: 4.29982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104181  Sterimol/B1: 4.02513  Sterimol/B2: 4.06099  Sterimol/B3: 5.53757
  Sterimol/B4: 5.61309  Sterimol/L: 15.8047 
 
 Surface and Volume Properties
  Accessible surface: 630.028  Positive charged surface: 310.384  Negative charged surface: 319.644  Volume: 369.75
  Hydrophobic surface: 505.552  Hydrophilic surface: 124.476
 
 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.