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CHEMDIV-ZINC06837422

 MMsINC code: MMs01045230
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N(Cc1ccccc1)C(C)C
InChI:   InChI=1/C19H20N2O2/c1-14(2)21(13-15-8-4-3-5-9-15)19(22)12-17-16-10-6-7-11-18(16)23-20-17/h3-11,14H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.55476  SlogP: 4.07387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13781  Sterimol/B1: 2.40573  Sterimol/B2: 4.17325  Sterimol/B3: 5.44272
  Sterimol/B4: 7.17626  Sterimol/L: 13.6904 
 
 Surface and Volume Properties
  Accessible surface: 546.494  Positive charged surface: 314.245  Negative charged surface: 229.062  Volume: 311.75
  Hydrophobic surface: 464.807  Hydrophilic surface: 81.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.