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ENAMINE-ZINC04514898

 MMsINC code: MMs01544774
Type: Neutral
Formula: C16H27N3O3
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C16H27N3O3/c1-10(2)12(4)17-13(20)9-19-14(21)16(18-15(19)22)8-6-5-7-11(16)3/h10-12H,5-9H2,1-4H3,(H,17,20)(H,18,22)/t11-,12+,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -2.93793  SlogP: 1.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867782  Sterimol/B1: 2.18997  Sterimol/B2: 2.71087  Sterimol/B3: 4.45236
  Sterimol/B4: 6.70317  Sterimol/L: 15.3409 
 
 Surface and Volume Properties
  Accessible surface: 554.166  Positive charged surface: 391.37  Negative charged surface: 162.796  Volume: 307.75
  Hydrophobic surface: 374.025  Hydrophilic surface: 180.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.