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ASINEX-ZINC04552638

 MMsINC code: MMs00351660
Type: Ionized
Formula: C15H21N2O2+
SMILES:   O=C1N(CC[NH+]2CCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H20N2O2/c18-14-12-10-3-4-11(9-10)13(12)15(19)17(14)8-7-16-5-1-2-6-16/h3-4,10-13H,1-2,5-9H2/p+1/t10-,11+,12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -0.96379  SlogP: -0.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078992  Sterimol/B1: 2.68869  Sterimol/B2: 3.52964  Sterimol/B3: 4.25401
  Sterimol/B4: 5.05075  Sterimol/L: 15.0514 
 
 Surface and Volume Properties
  Accessible surface: 493.909  Positive charged surface: 381.485  Negative charged surface: 112.425  Volume: 261
  Hydrophobic surface: 379.102  Hydrophilic surface: 114.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00351659
ASINEX-ZINC04552638