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NCID-ZINC05596310

 MMsINC code: MMs02478486
Type: Neutral
Formula: C28H26N3+
SMILES:   [n+]1(n-2c(cc1\C=C\c1ccccc1)/C(/c1c-2cccc1)=C\c1ccc(N(C)C)cc
1)C
InChI:   InChI=1/C28H26N3/c1-29(2)23-16-14-22(15-17-23)19-26-25-11-7-8-12-27(25)31-28(26)20-24(30(31)3)18-13-21-9-5-4-6-10-21/h4-20H,1-3H3/q+1/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.537 g/mol  logS: -6.26821  SlogP: 5.61699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354271  Sterimol/B1: 3.26495  Sterimol/B2: 3.2963  Sterimol/B3: 3.77098
  Sterimol/B4: 11.3407  Sterimol/L: 17.0688 
 
 Surface and Volume Properties
  Accessible surface: 695.991  Positive charged surface: 441.157  Negative charged surface: 254.835  Volume: 425.5
  Hydrophobic surface: 666.74  Hydrophilic surface: 29.251
 
 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.