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NCID-ZINC05011444

 MMsINC code: MMs02427733
Type: Neutral
Formula: C29H26N6O3+2
SMILES:   O=C(Nc1ccc(Nc2cc[n+](cc2)C)cc1)c1ccc(Nc2c3cc([N+](=O)[O-])cc
c3[n+](cc2)C)cc1
InChI:   InChI=1/C29H24N6O3/c1-33-16-13-24(14-17-33)30-21-7-9-23(10-8-21)32-29(36)20-3-5-22(6-4-20)31-27-15-18-34(2)28-12-11-25(35(37)38)19-26(27)28/h3-19H,1-2H3,(H,32,36)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.566 g/mol  logS: -6.45538  SlogP: 5.8549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212804  Sterimol/B1: 2.69199  Sterimol/B2: 2.75473  Sterimol/B3: 4.99458
  Sterimol/B4: 7.85365  Sterimol/L: 25.0209 
 
 Surface and Volume Properties
  Accessible surface: 823.332  Positive charged surface: 528.649  Negative charged surface: 289.946  Volume: 471.5
  Hydrophobic surface: 575.301  Hydrophilic surface: 248.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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.