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ENAMINE-ZINC03509153

MMsINC code: MMs01481652

Type: Neutral
Formula: C16H16N2O3
SMILES:   O(C(=O)c1ccncc1)C(C(=O)N(C)c1ccccc1)C
InChI:   InChI=1/C16H16N2O3/c1-12(21-16(20)13-8-10-17-11-9-13)15(19)18(2)14-6-4-3-5-7-14/h3-12H,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -2.72612  SlogP: 2.2899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469492  Sterimol/B1: 2.27262  Sterimol/B2: 2.44884  Sterimol/B3: 4.63186
  Sterimol/B4: 6.40238  Sterimol/L: 16.6136 
 
 Surface and Volume Properties
  Accessible surface: 524.15  Positive charged surface: 334.604  Negative charged surface: 189.546  Volume: 273.25
  Hydrophobic surface: 436.314  Hydrophilic surface: 87.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.