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ASINEX-ZINC01049531

 MMsINC code: MMs00228139
Type: Neutral
Formula: C25H18N2O4
SMILES:   O=C1N(Cc2ccccc2)C(=O)C2C1C1([N+](=O)[O-])c3c(C2c2c1cccc2)ccc
c3
InChI:   InChI=1/C25H18N2O4/c28-23-21-20-16-10-4-6-12-18(16)25(27(30)31,19-13-7-5-11-17(19)20)22(21)24(29)26(23)14-15-8-2-1-3-9-15/h1-13,20-22H,14H2/t20-,21-,22+,25-/m1/s1

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Potential Energy
Epot(MMFF94)=110.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -5.95147  SlogP: 4.0451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.265759  Sterimol/B1: 3.49116  Sterimol/B2: 4.08278  Sterimol/B3: 5.62066
  Sterimol/B4: 5.81482  Sterimol/L: 14.3311 
 
 Surface and Volume Properties
  Accessible surface: 548.079  Positive charged surface: 310.295  Negative charged surface: 237.784  Volume: 369.5
  Hydrophobic surface: 439.215  Hydrophilic surface: 108.864
 
 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.