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ASINEX-ZINC04888108

 MMsINC code: MMs00394810
Type: Ionized
Formula: C19H38N3O+
SMILES:   O=C(NC1CC2[NH+](C(C1)CCC2)CCCC)N(C(C)C)C(C)C
InChI:   InChI=1/C19H37N3O/c1-6-7-11-21-17-9-8-10-18(21)13-16(12-17)20-19(23)22(14(2)3)15(4)5/h14-18H,6-13H2,1-5H3,(H,20,23)/p+1/t16-,17+,18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.533 g/mol  logS: -3.03141  SlogP: 2.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114281  Sterimol/B1: 2.55783  Sterimol/B2: 3.82389  Sterimol/B3: 4.40095
  Sterimol/B4: 8.72658  Sterimol/L: 16.1368 
 
 Surface and Volume Properties
  Accessible surface: 630.872  Positive charged surface: 486.514  Negative charged surface: 144.358  Volume: 368.625
  Hydrophobic surface: 510.201  Hydrophilic surface: 120.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00394809
ASINEX-ZINC04888108