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NCID-ZINC01603123

 MMsINC code: MMs02255865
Type: Neutral
Formula: C26H32N4+2
SMILES:   [n+]1(c2c(ncc1)cccc2)CCCCCCCCCC[n+]1c2c(ncc1)cccc2
InChI:   InChI=1/C26H32N4/c1(3-5-11-19-29-21-17-27-23-13-7-9-15-25(23)29)2-4-6-12-20-30-22-18-28-24-14-8-10-16-26(24)30/h7-10,13-18,21-22H,1-6,11-12,19-20H2/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.57 g/mol  logS: -4.38482  SlogP: 5.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205663  Sterimol/B1: 2.44136  Sterimol/B2: 2.67427  Sterimol/B3: 4.01459
  Sterimol/B4: 7.09249  Sterimol/L: 23.2841 
 
 Surface and Volume Properties
  Accessible surface: 764.229  Positive charged surface: 578.002  Negative charged surface: 186.227  Volume: 430.125
  Hydrophobic surface: 670.916  Hydrophilic surface: 93.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.