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CHEMDIV-ZINC06835790

 MMsINC code: MMs01045182
Type: Neutral
Formula: C18H18N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N(C)c1cc(C)c(cc1)C
InChI:   InChI=1/C18H18N2O2/c1-12-8-9-14(10-13(12)2)20(3)18(21)11-16-15-6-4-5-7-17(15)22-19-16/h4-10H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.90414  SlogP: 3.65011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865804  Sterimol/B1: 2.21479  Sterimol/B2: 3.91956  Sterimol/B3: 4.05079
  Sterimol/B4: 6.66367  Sterimol/L: 15.9856 
 
 Surface and Volume Properties
  Accessible surface: 549.963  Positive charged surface: 327.602  Negative charged surface: 219.273  Volume: 296.25
  Hydrophobic surface: 502.054  Hydrophilic surface: 47.909
 
 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.