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PUBCHEM-ZINC06454204

 MMsINC code: MMs03742368
Type: Neutral
Formula: C26H24N4O+2
SMILES:   OC([n+]1c(c([nH]c1-c1ccccc1)-c1ccccc1)-c1ccccc1)C[n+]1cc[nH]
c1
InChI:   InChI=1/C26H22N4O/c31-23(18-29-17-16-27-19-29)30-25(21-12-6-2-7-13-21)24(20-10-4-1-5-11-20)28-26(30)22-14-8-3-9-15-22/h1-17,19,23,31H,18H2/p+2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -7.28111  SlogP: 4.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849546  Sterimol/B1: 3.10636  Sterimol/B2: 3.74793  Sterimol/B3: 4.90652
  Sterimol/B4: 8.02549  Sterimol/L: 16.3823 
 
 Surface and Volume Properties
  Accessible surface: 662.72  Positive charged surface: 454.97  Negative charged surface: 207.75  Volume: 408.75
  Hydrophobic surface: 527.542  Hydrophilic surface: 135.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.