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ENAMINE-ZINC03435039

 MMsINC code: MMs01440136
Type: Neutral
Formula: C19H16N2O3
SMILES:   O(C(=O)c1cc2c(cc1N)cccc2)CC(=O)Nc1ccccc1
InChI:   InChI=1/C19H16N2O3/c20-17-11-14-7-5-4-6-13(14)10-16(17)19(23)24-12-18(22)21-15-8-2-1-3-9-15/h1-11H,12,20H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -5.3618  SlogP: 3.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126004  Sterimol/B1: 2.74309  Sterimol/B2: 2.88867  Sterimol/B3: 3.9125
  Sterimol/B4: 6.72115  Sterimol/L: 18.1118 
 
 Surface and Volume Properties
  Accessible surface: 579.236  Positive charged surface: 337.109  Negative charged surface: 232.909  Volume: 303.125
  Hydrophobic surface: 450.346  Hydrophilic surface: 128.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.