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ENAMINE-ZINC03454422

 MMsINC code: MMs01453068
Type: Neutral
Formula: C14H21N3O4
SMILES:   O=C1N(CC(C)C)C(=O)N(CC(=O)NC2CCCC2)C1=O
InChI:   InChI=1/C14H21N3O4/c1-9(2)7-16-12(19)13(20)17(14(16)21)8-11(18)15-10-5-3-4-6-10/h9-10H,3-8H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.60348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -2.17505  SlogP: 0.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469012  Sterimol/B1: 2.48078  Sterimol/B2: 2.95783  Sterimol/B3: 3.78593
  Sterimol/B4: 5.99906  Sterimol/L: 17.0168 
 
 Surface and Volume Properties
  Accessible surface: 542.156  Positive charged surface: 369.998  Negative charged surface: 172.159  Volume: 279.875
  Hydrophobic surface: 353.542  Hydrophilic surface: 188.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.