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ENAMINE-ZINC06114941

MMsINC code: MMs01658438

Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C19H18N2O3/c1-12-6-5-7-13(2)18(12)21-17(22)11-24-19(23)15-10-20-16-9-4-3-8-14(15)16/h3-10,20H,11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.37388  SlogP: 3.58024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376953  Sterimol/B1: 2.18444  Sterimol/B2: 2.25191  Sterimol/B3: 4.59071
  Sterimol/B4: 6.44717  Sterimol/L: 18.7669 
 
 Surface and Volume Properties
  Accessible surface: 588.703  Positive charged surface: 337.098  Negative charged surface: 245.543  Volume: 309.125
  Hydrophobic surface: 473.612  Hydrophilic surface: 115.091
 
 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.