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PUBCHEM-ZINC00481666

 MMsINC code: MMs02690351
Type: Neutral
Formula: C19H18N2O2
SMILES:   Oc1ccc(cc1C(=O)c1cn(nc1)-c1ccccc1)C(C)C
InChI:   InChI=1/C19H18N2O2/c1-13(2)14-8-9-18(22)17(10-14)19(23)15-11-20-21(12-15)16-6-4-3-5-7-16/h3-13,22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.75401  SlogP: 3.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678419  Sterimol/B1: 2.36063  Sterimol/B2: 4.09386  Sterimol/B3: 4.72279
  Sterimol/B4: 5.19803  Sterimol/L: 17.9679 
 
 Surface and Volume Properties
  Accessible surface: 574.261  Positive charged surface: 325.84  Negative charged surface: 248.421  Volume: 305.5
  Hydrophobic surface: 430.308  Hydrophilic surface: 143.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.