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IBS-ZINC05208481

 MMsINC code: MMs01930956
Type: Neutral
Formula: C24H18N4O3
SMILES:   O=C1N(C(c2c1[nH]nc2-c1ccc(cc1)C)c1ccccc1[N+](=O)[O-])c1ccccc
1
InChI:   InChI=1/C24H18N4O3/c1-15-11-13-16(14-12-15)21-20-22(26-25-21)24(29)27(17-7-3-2-4-8-17)23(20)18-9-5-6-10-19(18)28(30)31/h2-14,23H,1H3,(H,25,26)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.433 g/mol  logS: -7.38747  SlogP: 5.13862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118163  Sterimol/B1: 3.22794  Sterimol/B2: 4.36928  Sterimol/B3: 5.59596
  Sterimol/B4: 6.8227  Sterimol/L: 16.5423 
 
 Surface and Volume Properties
  Accessible surface: 616.602  Positive charged surface: 311.936  Negative charged surface: 304.666  Volume: 375
  Hydrophobic surface: 465.533  Hydrophilic surface: 151.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.