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ENAMINE-ZINC03274479

 MMsINC code: MMs01344521
Type: Neutral
Formula: C26H28N4+2
SMILES:   [nH+]1c2c(n(Cc3ccc(cc3)Cn3c4c([nH+]c3CC)cccc4)c1CC)cccc2
InChI:   InChI=1/C26H26N4/c1-3-25-27-21-9-5-7-11-23(21)29(25)17-19-13-15-20(16-14-19)18-30-24-12-8-6-10-22(24)28-26(30)4-2/h5-16H,3-4,17-18H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -5.88744  SlogP: 4.97834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617889  Sterimol/B1: 2.55331  Sterimol/B2: 3.34032  Sterimol/B3: 4.54402
  Sterimol/B4: 9.2084  Sterimol/L: 16.8175 
 
 Surface and Volume Properties
  Accessible surface: 704.916  Positive charged surface: 468.207  Negative charged surface: 236.709  Volume: 418.25
  Hydrophobic surface: 582.613  Hydrophilic surface: 122.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01344522
ENAMINE-ZINC03274479