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ENAMINE-ZINC06375095

 MMsINC code: MMs01662471
Type: Neutral
Formula: C14H23N3O3
SMILES:   O=C1N(CC(=O)NCCC(C)C)C(=O)NC12CCCC2
InChI:   InChI=1/C14H23N3O3/c1-10(2)5-8-15-11(18)9-17-12(19)14(16-13(17)20)6-3-4-7-14/h10H,3-9H2,1-2H3,(H,15,18)(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -2.7224  SlogP: 1.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448834  Sterimol/B1: 3.34823  Sterimol/B2: 3.39537  Sterimol/B3: 4.25519
  Sterimol/B4: 4.2817  Sterimol/L: 17.2067 
 
 Surface and Volume Properties
  Accessible surface: 539.793  Positive charged surface: 386.905  Negative charged surface: 152.888  Volume: 278
  Hydrophobic surface: 362.573  Hydrophilic surface: 177.22
 
 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.