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ENAMINE-ZINC03592761

 MMsINC code: MMs01519253
Type: Neutral
Formula: C16H27N3O3
SMILES:   O=C1N(CC(=O)NCCC(C)C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C16H27N3O3/c1-12(2)7-10-17-13(20)11-19-14(21)16(18-15(19)22)8-5-3-4-6-9-16/h12H,3-11H2,1-2H3,(H,17,20)(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -3.75284  SlogP: 1.7935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483985  Sterimol/B1: 3.63041  Sterimol/B2: 3.91249  Sterimol/B3: 4.29808
  Sterimol/B4: 4.49996  Sterimol/L: 18.1968 
 
 Surface and Volume Properties
  Accessible surface: 569.567  Positive charged surface: 406.165  Negative charged surface: 163.402  Volume: 307.25
  Hydrophobic surface: 408.301  Hydrophilic surface: 161.266
 
 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: no related molecules available.