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PUBCHEM-ZINC00989766

 MMsINC code: MMs02750964
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1c2c(nc1-c1ccc(cc1C)C)cc(NC(=O)CCC)cc2
InChI:   InChI=1/C19H20N2O2/c1-4-5-18(22)20-14-7-9-17-16(11-14)21-19(23-17)15-8-6-12(2)10-13(15)3/h6-11H,4-5H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -6.57483  SlogP: 4.85024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382998  Sterimol/B1: 2.36427  Sterimol/B2: 2.90161  Sterimol/B3: 4.4567
  Sterimol/B4: 7.42206  Sterimol/L: 19.2549 
 
 Surface and Volume Properties
  Accessible surface: 600.071  Positive charged surface: 387.868  Negative charged surface: 212.204  Volume: 309.125
  Hydrophobic surface: 503.144  Hydrophilic surface: 96.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.