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ENAMINE-ZINC06905558

 MMsINC code: MMs01712163
Type: Neutral
Formula: C19H21N3O3
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C19H21N3O3/c1-13(23)20-16-8-10-17(11-9-16)22-19(25)12-18(21-14(2)24)15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -3.62617  SlogP: 2.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414587  Sterimol/B1: 2.77186  Sterimol/B2: 3.93625  Sterimol/B3: 4.23234
  Sterimol/B4: 5.89949  Sterimol/L: 19.4901 
 
 Surface and Volume Properties
  Accessible surface: 630.201  Positive charged surface: 381.134  Negative charged surface: 249.068  Volume: 329.875
  Hydrophobic surface: 505.4  Hydrophilic surface: 124.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.