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ASINEX-ZINC04359220

 MMsINC code: MMs00327212
Type: Ionized
Formula: C26H42N3O+
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH+](CCCCCC)CCCCCC
InChI:   InChI=1/C26H41N3O/c1-5-8-10-14-18-29(19-15-11-9-6-2)20-25(30)28-26-21(4)23(7-3)27-24-17-13-12-16-22(24)26/h12-13,16-17H,5-11,14-15,18-20H2,1-4H3,(H,27,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.642 g/mol  logS: -6.87392  SlogP: 5.08959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101448  Sterimol/B1: 2.50251  Sterimol/B2: 4.3215  Sterimol/B3: 4.41571
  Sterimol/B4: 14.5126  Sterimol/L: 18.0377 
 
 Surface and Volume Properties
  Accessible surface: 819.463  Positive charged surface: 610.762  Negative charged surface: 203.595  Volume: 466.75
  Hydrophobic surface: 702.914  Hydrophilic surface: 116.549
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00327211
ASINEX-ZINC04359220