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NCID-ZINC01720639

 MMsINC code: MMs02345604
Type: Neutral
Formula: C29H28N6O+2
SMILES:   O=C(Nc1ccc(Nc2cc[n+](cc2)C)cc1)c1ccc(Nc2c3cc(N)ccc3[n+](cc2)
C)cc1
InChI:   InChI=1/C29H26N6O/c1-34-16-13-25(14-17-34)31-22-8-10-24(11-9-22)33-29(36)20-3-6-23(7-4-20)32-27-15-18-35(2)28-12-5-21(30)19-26(27)28/h3-19H,30H2,1-2H3,(H,33,36)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.584 g/mol  logS: -5.38603  SlogP: 5.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021071  Sterimol/B1: 2.56023  Sterimol/B2: 2.71216  Sterimol/B3: 4.95429
  Sterimol/B4: 7.55424  Sterimol/L: 24.5991 
 
 Surface and Volume Properties
  Accessible surface: 811.783  Positive charged surface: 579.72  Negative charged surface: 227.327  Volume: 464.75
  Hydrophobic surface: 581.366  Hydrophilic surface: 230.417
 
 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: 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.