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NCID-ZINC01665662

 MMsINC code: MMs02301796
Type: Neutral
Formula: C28H34N2+2
SMILES:   [n+]1(c2c(cccc2)ccc1)CCCCCCCCCC[n+]1c2c(cccc2)ccc1
InChI:   InChI=1/C28H34N2/c1(3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29)2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30/h7-10,13-20,23-24H,1-6,11-12,21-22H2/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.594 g/mol  logS: -6.9635  SlogP: 6.9218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199891  Sterimol/B1: 2.42681  Sterimol/B2: 2.80498  Sterimol/B3: 3.97024
  Sterimol/B4: 7.18964  Sterimol/L: 23.451 
 
 Surface and Volume Properties
  Accessible surface: 783.644  Positive charged surface: 540.516  Negative charged surface: 232.402  Volume: 438.25
  Hydrophobic surface: 733.106  Hydrophilic surface: 50.538
 
 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.