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ENAMINE-ZINC04515982

 MMsINC code: MMs01545079
Type: Neutral
Formula: C17H27N3O3
SMILES:   O=C1N(CC(=O)N2CCC(CC2)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C17H27N3O3/c1-12-6-9-19(10-7-12)14(21)11-20-15(22)17(18-16(20)23)8-4-3-5-13(17)2/h12-13H,3-11H2,1-2H3,(H,18,23)/t13-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -3.04335  SlogP: 1.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567302  Sterimol/B1: 3.20282  Sterimol/B2: 3.92015  Sterimol/B3: 4.53449
  Sterimol/B4: 4.67798  Sterimol/L: 17.0768 
 
 Surface and Volume Properties
  Accessible surface: 555.594  Positive charged surface: 413.194  Negative charged surface: 142.4  Volume: 317.125
  Hydrophobic surface: 419.429  Hydrophilic surface: 136.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.