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CHEMBRIDGE-ZINC00462897

MMsINC code: MMs00623612

Type: Neutral
Formula: C19H22N2O2
SMILES:   O=C(Nc1ccccc1C(=O)NCC(C)C)c1ccccc1C
InChI:   InChI=1/C19H22N2O2/c1-13(2)12-20-18(22)16-10-6-7-11-17(16)21-19(23)15-9-5-4-8-14(15)3/h4-11,13H,12H2,1-3H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -4.70567  SlogP: 3.63312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037545  Sterimol/B1: 2.22348  Sterimol/B2: 4.13736  Sterimol/B3: 5.84338
  Sterimol/B4: 5.94722  Sterimol/L: 16.2733 
 
 Surface and Volume Properties
  Accessible surface: 582.913  Positive charged surface: 368.513  Negative charged surface: 214.4  Volume: 319.125
  Hydrophobic surface: 497.755  Hydrophilic surface: 85.158
 
 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.