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PUBCHEM-ZINC06506359

 MMsINC code: MMs03775363
Type: Neutral
Formula: C26H23N4+
SMILES:   [n+]1([nH]c(C)c(-c2[nH]c(c(n2)-c2ccccc2)-c2ccccc2)c1C)-c1ccc
cc1
InChI:   InChI=1/C26H22N4/c1-18-23(19(2)30(29-18)22-16-10-5-11-17-22)26-27-24(20-12-6-3-7-13-20)25(28-26)21-14-8-4-9-15-21/h3-17H,1-2H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.498 g/mol  logS: -8.22142  SlogP: 5.63234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353535  Sterimol/B1: 2.29507  Sterimol/B2: 2.97763  Sterimol/B3: 3.65136
  Sterimol/B4: 9.71521  Sterimol/L: 18.4076 
 
 Surface and Volume Properties
  Accessible surface: 679.383  Positive charged surface: 400.857  Negative charged surface: 278.526  Volume: 396.375
  Hydrophobic surface: 638.077  Hydrophilic surface: 41.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.