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PUBCHEM-ZINC03704543

 MMsINC code: MMs03050634
Type: Neutral
Formula: C18H18N2O2
SMILES:   o1nc(cc1N)-c1cc(C)c(cc1OCc1ccccc1)C
InChI:   InChI=1/C18H18N2O2/c1-12-8-15(16-10-18(19)22-20-16)17(9-13(12)2)21-11-14-6-4-3-5-7-14/h3-10H,11,19H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -5.22467  SlogP: 4.38604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629922  Sterimol/B1: 3.61345  Sterimol/B2: 3.62327  Sterimol/B3: 4.47032
  Sterimol/B4: 8.49145  Sterimol/L: 15.0328 
 
 Surface and Volume Properties
  Accessible surface: 559.832  Positive charged surface: 344.058  Negative charged surface: 215.775  Volume: 291.125
  Hydrophobic surface: 449.205  Hydrophilic surface: 110.627
 
 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.