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ENAMINE-ZINC03276556

 MMsINC code: MMs01345479
Type: Neutral
Formula: C17H29N3O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC1(CC(C)C)C
InChI:   InChI=1/C17H29N3O3/c1-11(2)9-17(5)15(22)19(16(23)18-17)10-14(21)20-12(3)7-6-8-13(20)4/h11-13H,6-10H2,1-5H3,(H,18,23)/t12-,13+,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -3.39627  SlogP: 2.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991654  Sterimol/B1: 2.33983  Sterimol/B2: 3.40755  Sterimol/B3: 4.27691
  Sterimol/B4: 7.18603  Sterimol/L: 14.7564 
 
 Surface and Volume Properties
  Accessible surface: 553.942  Positive charged surface: 386.009  Negative charged surface: 167.934  Volume: 325
  Hydrophobic surface: 376.547  Hydrophilic surface: 177.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.