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ENAMINE-ZINC03499753

 MMsINC code: MMs01476153
Type: Neutral
Formula: C19H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)NC(C)(C)C
InChI:   InChI=1/C19H25N3O3/c1-13-17(18(24)25-12-16(23)20-19(3,4)5)14(2)22(21-13)11-15-9-7-6-8-10-15/h6-10H,11-12H2,1-5H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.64554  SlogP: 2.88614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051324  Sterimol/B1: 2.21814  Sterimol/B2: 3.62499  Sterimol/B3: 4.24557
  Sterimol/B4: 7.543  Sterimol/L: 19.2908 
 
 Surface and Volume Properties
  Accessible surface: 653.112  Positive charged surface: 414.315  Negative charged surface: 238.798  Volume: 347.75
  Hydrophobic surface: 506.688  Hydrophilic surface: 146.424
 
 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.