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NCID-ZINC05822608

 MMsINC code: MMs02502543
Type: Neutral
Formula: C34H48N4+2
SMILES:   [n+]1(c2c(cccc2)c(N(C)C)cc1C)CCCCCCCCCC[n+]1c2c(cccc2)c(N(C)
C)cc1C
InChI:   InChI=1/C34H48N4/c1-27-25-33(35(3)4)29-19-13-15-21-31(29)37(27)23-17-11-9-7-8-10-12-18-24-38-28(2)26-34(36(5)6)30-20-14-16-22-32(30)38/h13-16,19-22,25-26H,7-12,17-18,23-24H2,1-6H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.786 g/mol  logS: -7.4451  SlogP: 7.67064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238088  Sterimol/B1: 2.31648  Sterimol/B2: 3.40477  Sterimol/B3: 5.16182
  Sterimol/B4: 8.39726  Sterimol/L: 27.9718 
 
 Surface and Volume Properties
  Accessible surface: 937.237  Positive charged surface: 734.109  Negative charged surface: 195.652  Volume: 560.25
  Hydrophobic surface: 903.326  Hydrophilic surface: 33.911
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.