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ASINEX-ZINC03683999

MMsINC code: MMs00289966

Type: Neutral
Formula: C15H27N3O2
SMILES:   O=C1N(CCC1)CC(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C15H27N3O2/c1-14(2)8-11(9-15(3,4)17-14)16-12(19)10-18-7-5-6-13(18)20/h11,17H,5-10H2,1-4H3,(H,16,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.4 g/mol  logS: -1.69038  SlogP: 1.0342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107804  Sterimol/B1: 2.00242  Sterimol/B2: 3.07606  Sterimol/B3: 5.29334
  Sterimol/B4: 6.18681  Sterimol/L: 15.075 
 
 Surface and Volume Properties
  Accessible surface: 545.544  Positive charged surface: 405.806  Negative charged surface: 139.738  Volume: 292.625
  Hydrophobic surface: 386.695  Hydrophilic surface: 158.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00289967
ASINEX-ZINC03683999