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ASINEX-ZINC04322219

 MMsINC code: MMs00325911
Type: Neutral
Formula: C23H18N2O3
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])C1C2c3c(C(C1)c1c2cccc1)cccc3
InChI:   InChI=1/C23H18N2O3/c26-23(24-20-11-5-6-12-21(20)25(27)28)19-13-18-14-7-1-3-9-16(14)22(19)17-10-4-2-8-15(17)18/h1-12,18-19,22H,13H2,(H,24,26)/t18-,19-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=135.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -6.30156  SlogP: 4.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122655  Sterimol/B1: 3.57807  Sterimol/B2: 3.96585  Sterimol/B3: 4.2619
  Sterimol/B4: 7.84814  Sterimol/L: 16.0042 
 
 Surface and Volume Properties
  Accessible surface: 593.761  Positive charged surface: 315.298  Negative charged surface: 278.463  Volume: 343.875
  Hydrophobic surface: 505.739  Hydrophilic surface: 88.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.