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NCID-ZINC01716195

 MMsINC code: MMs02341882
Type: Neutral
Formula: C34H30N2O+2
SMILES:   O(c1ccc(cc1)Cc1[n+](ccc2c1cccc2)C)c1ccc(cc1)Cc1[n+](ccc2c1cc
cc2)C
InChI:   InChI=1/C34H30N2O/c1-35-21-19-27-7-3-5-9-31(27)33(35)23-25-11-15-29(16-12-25)37-30-17-13-26(14-18-30)24-34-32-10-6-4-8-28(32)20-22-36(34)2/h3-22H,23-24H2,1-2H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.627 g/mol  logS: -8.05801  SlogP: 7.33424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081448  Sterimol/B1: 2.72642  Sterimol/B2: 2.74073  Sterimol/B3: 6.48566
  Sterimol/B4: 7.75134  Sterimol/L: 19.7125 
 
 Surface and Volume Properties
  Accessible surface: 784.15  Positive charged surface: 505.937  Negative charged surface: 260.534  Volume: 492
  Hydrophobic surface: 705.012  Hydrophilic surface: 79.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.