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ASINEX-ZINC04601204

 MMsINC code: MMs00355252
Type: Ionized
Formula: C26H42N3O+
SMILES:   O=C(Nc1c2c(nc(CCC)c1CC)cccc2)C[NH+](CCCCC)CCCCC
InChI:   InChI=1/C26H41N3O/c1-5-9-13-18-29(19-14-10-6-2)20-25(30)28-26-21(8-4)23(15-7-3)27-24-17-12-11-16-22(24)26/h11-12,16-17H,5-10,13-15,18-20H2,1-4H3,(H,27,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.642 g/mol  logS: -6.87392  SlogP: 4.95344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138756  Sterimol/B1: 2.46465  Sterimol/B2: 3.95376  Sterimol/B3: 5.39832
  Sterimol/B4: 12.7036  Sterimol/L: 16.6631 
 
 Surface and Volume Properties
  Accessible surface: 820.951  Positive charged surface: 612.254  Negative charged surface: 203.721  Volume: 465.25
  Hydrophobic surface: 698.339  Hydrophilic surface: 122.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00355251
ASINEX-ZINC04601204