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ENAMINE-ZINC05210962

 MMsINC code: MMs01597416
Type: Neutral
Formula: C19H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC(CCC)C
InChI:   InChI=1/C19H25N3O3/c1-5-9-13(2)20-17(23)12-25-19(24)18-14(3)21-22(15(18)4)16-10-7-6-8-11-16/h6-8,10-11,13H,5,9,12H2,1-4H3,(H,20,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=78.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -4.09128  SlogP: 2.95074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053568  Sterimol/B1: 2.52347  Sterimol/B2: 3.9285  Sterimol/B3: 4.42767
  Sterimol/B4: 8.16662  Sterimol/L: 19.2454 
 
 Surface and Volume Properties
  Accessible surface: 670.289  Positive charged surface: 416.012  Negative charged surface: 254.278  Volume: 347.75
  Hydrophobic surface: 537.399  Hydrophilic surface: 132.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.