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CHEMBRIDGE-ZINC03877592

 MMsINC code: MMs00755627
Type: Neutral
Formula: C33H23N3O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1-c1[nH]c(c(n1)-c1ccc(cc1)-c1ccccc1)-c
1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C33H23N3O3/c37-30-20-19-28(36(38)39)21-29(30)33-34-31(26-15-11-24(12-16-26)22-7-3-1-4-8-22)32(35-33)27-17-13-25(14-18-27)23-9-5-2-6-10-23/h1-21,37H,(H,34,35)

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Potential Energy
Epot(MMFF94)=180.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.565 g/mol  logS: -12.7462  SlogP: 8.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032844  Sterimol/B1: 2.78704  Sterimol/B2: 2.9219  Sterimol/B3: 3.32407
  Sterimol/B4: 14.3036  Sterimol/L: 19.4045 
 
 Surface and Volume Properties
  Accessible surface: 825.898  Positive charged surface: 377.131  Negative charged surface: 426.157  Volume: 486.75
  Hydrophobic surface: 691.498  Hydrophilic surface: 134.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.