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NCID-ZINC04773611

 MMsINC code: MMs02403398
Type: Neutral
Formula: C29H25N7O5+2
SMILES:   O=C(Nc1ccc(Nc2cc[n+](cc2)C)cc1)c1ccc(Nc2c3cc([N+](=O)[O-])cc
c3[n+](cc2)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C29H23N7O5/c1-33-14-11-21(12-15-33)30-19-3-5-20(6-4-19)32-29(37)24-9-7-22(17-28(24)36(40)41)31-26-13-16-34(2)27-10-8-23(35(38)39)18-25(26)27/h3-18H,1-2H3,(H,32,37)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.563 g/mol  logS: -7.24561  SlogP: 5.7631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515575  Sterimol/B1: 2.32479  Sterimol/B2: 4.30468  Sterimol/B3: 7.88695
  Sterimol/B4: 7.93368  Sterimol/L: 25.0632 
 
 Surface and Volume Properties
  Accessible surface: 847.423  Positive charged surface: 517.299  Negative charged surface: 325.412  Volume: 492.375
  Hydrophobic surface: 536.378  Hydrophilic surface: 311.045
 
 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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.