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ENAMINE-ZINC06905560

MMsINC code: MMs01712165

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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.828 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: 0.0592055  Sterimol/B1: 3.51887  Sterimol/B2: 3.94168  Sterimol/B3: 4.39359
  Sterimol/B4: 5.3979  Sterimol/L: 19.5546 
 
 Surface and Volume Properties
  Accessible surface: 631.717  Positive charged surface: 383.194  Negative charged surface: 248.522  Volume: 332.5
  Hydrophobic surface: 507.274  Hydrophilic surface: 124.443
 
 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.