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ENAMINE-ZINC05210956

 MMsINC code: MMs01597411
Type: Neutral
Formula: C19H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC(CC)CC
InChI:   InChI=1/C19H25N3O3/c1-5-15(6-2)20-17(23)12-25-19(24)18-13(3)21-22(14(18)4)16-10-8-7-9-11-16/h7-11,15H,5-6,12H2,1-4H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.77783  SlogP: 2.95074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683137  Sterimol/B1: 2.68174  Sterimol/B2: 3.59292  Sterimol/B3: 5.9374
  Sterimol/B4: 6.69964  Sterimol/L: 18.423 
 
 Surface and Volume Properties
  Accessible surface: 653.36  Positive charged surface: 408.909  Negative charged surface: 244.451  Volume: 347.375
  Hydrophobic surface: 532.508  Hydrophilic surface: 120.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.