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ASINEX-ZINC04613785

 MMsINC code: MMs00356245
Type: Ionized
Formula: C19H40N3O3+
SMILES:   O(CCCCCCCCCCC(=O)NCCN1CC[NH2+]CC1)CCO
InChI:   InChI=1/C19H39N3O3/c23-16-18-25-17-8-6-4-2-1-3-5-7-9-19(24)21-12-15-22-13-10-20-11-14-22/h20,23H,1-18H2,(H,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.547 g/mol  logS: -2.55582  SlogP: 0.5014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159192  Sterimol/B1: 2.61161  Sterimol/B2: 2.92638  Sterimol/B3: 4.84428
  Sterimol/B4: 4.95199  Sterimol/L: 27.4732 
 
 Surface and Volume Properties
  Accessible surface: 784.687  Positive charged surface: 701.954  Negative charged surface: 82.7329  Volume: 393.5
  Hydrophobic surface: 629.749  Hydrophilic surface: 154.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs00356244
ASINEX-ZINC04613785