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NCID-ZINC01608269

 MMsINC code: MMs02259788
Type: Neutral
Formula: C36H30N6O2+2
SMILES:   O=C(Nc1ccc(cc1)-c1[n+](c2n(c1)C=CC=C2)C)c1ccc(cc1)C(=O)Nc1cc
c(cc1)-c1[n+](c2n(c1)C=CC=C2)C
InChI:   InChI=1/C36H28N6O2/c1-39-31(23-41-21-5-3-7-33(39)41)25-13-17-29(18-14-25)37-35(43)27-9-11-28(12-10-27)36(44)38-30-19-15-26(16-20-30)32-24-42-22-6-4-8-34(42)40(32)2/h3-24H,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.676 g/mol  logS: -8.31614  SlogP: 6.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00534418  Sterimol/B1: 2.05813  Sterimol/B2: 2.19014  Sterimol/B3: 3.98252
  Sterimol/B4: 6.35496  Sterimol/L: 32.2148 
 
 Surface and Volume Properties
  Accessible surface: 934.769  Positive charged surface: 615.883  Negative charged surface: 318.886  Volume: 556.625
  Hydrophobic surface: 721.747  Hydrophilic surface: 213.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.