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TIMTEC-ZINC00754696

 MMsINC code: MMs03946469
Type: Neutral
Formula: C25H18N3O3+
SMILES:   o1c(ccc1-c1[nH+]c(c([nH]1)-c1ccccc1)-c1ccccc1)-c1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C25H17N3O3/c29-28(30)20-13-11-17(12-14-20)21-15-16-22(31-21)25-26-23(18-7-3-1-4-8-18)24(27-25)19-9-5-2-6-10-19/h1-16H,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.437 g/mol  logS: -10.1936  SlogP: 5.998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194002  Sterimol/B1: 2.40651  Sterimol/B2: 2.90391  Sterimol/B3: 3.38821
  Sterimol/B4: 9.27975  Sterimol/L: 20.3039 
 
 Surface and Volume Properties
  Accessible surface: 695.664  Positive charged surface: 355.331  Negative charged surface: 340.334  Volume: 386.625
  Hydrophobic surface: 555.093  Hydrophilic surface: 140.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.