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NCID-ZINC01699932

 MMsINC code: MMs02329829
Type: Neutral
Formula: C28H36N4+2
SMILES:   [n+]1(c2c(cccc2)c(NCCCCCCNc2cc([n+](c3c2cccc3)C)C)cc1C)C
InChI:   InChI=1/C28H34N4/c1-21-19-25(23-13-7-9-15-27(23)31(21)3)29-17-11-5-6-12-18-30-26-20-22(2)32(4)28-16-10-8-14-24(26)28/h7-10,13-16,19-20H,5-6,11-12,17-18H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.624 g/mol  logS: -5.12232  SlogP: 6.06164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00512974  Sterimol/B1: 2.37595  Sterimol/B2: 2.5076  Sterimol/B3: 2.73606
  Sterimol/B4: 8.94377  Sterimol/L: 23.3738 
 
 Surface and Volume Properties
  Accessible surface: 794.503  Positive charged surface: 571.589  Negative charged surface: 212.827  Volume: 459.125
  Hydrophobic surface: 710.395  Hydrophilic surface: 84.108
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.