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NCID-ZINC01704090

 MMsINC code: MMs02332971
Type: Neutral
Formula: C31H32N6O+2
SMILES:   O=C(Nc1ccc(Nc2cc[n+](cc2)CC)cc1)c1ccc(Nc2c3cc(N)ccc3[n+](cc2
)CC)cc1
InChI:   InChI=1/C31H30N6O/c1-3-36-18-15-27(16-19-36)33-24-10-12-26(13-11-24)35-31(38)22-5-8-25(9-6-22)34-29-17-20-37(4-2)30-14-7-23(32)21-28(29)30/h5-21H,3-4,32H2,1-2H3,(H,35,38)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.638 g/mol  logS: -6.04045  SlogP: 6.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246518  Sterimol/B1: 2.06683  Sterimol/B2: 3.12591  Sterimol/B3: 5.83167
  Sterimol/B4: 8.17699  Sterimol/L: 24.5794 
 
 Surface and Volume Properties
  Accessible surface: 866.814  Positive charged surface: 589.987  Negative charged surface: 271.421  Volume: 498.625
  Hydrophobic surface: 632.625  Hydrophilic surface: 234.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.