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ASINEX-ZINC00835812

 MMsINC code: MMs00186628
Type: Neutral
Formula: C25H18N2O4
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C)c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C25H18N2O4/c1-25-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)25)21-22(25)24(29)26(23(21)28)14-7-6-8-15(13-14)27(30)31/h2-13,20-22H,1H3/t20-,21-,22-,25+/m1/s1

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Potential Energy
Epot(MMFF94)=176.012 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: 0.234045  Sterimol/B1: 2.22786  Sterimol/B2: 4.75945  Sterimol/B3: 6.70517
  Sterimol/B4: 7.38031  Sterimol/L: 15.4315 
 
 Surface and Volume Properties
  Accessible surface: 621.12  Positive charged surface: 295.45  Negative charged surface: 325.67  Volume: 365.625
  Hydrophobic surface: 469.918  Hydrophilic surface: 151.202
 
 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.