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PUBCHEM-ZINC04475756

 MMsINC code: MMs03124672
Type: Neutral
Formula: C19H18N2O2
SMILES:   OC1(CC(c2c([nH]nc2O)C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H18N2O2/c22-18-17-15(13-7-3-1-4-8-13)11-19(23,12-16(17)20-21-18)14-9-5-2-6-10-14/h1-10,15,23H,11-12H2,(H2,20,21,22)/t15-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=107.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -3.55164  SlogP: 3.39267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231736  Sterimol/B1: 2.43849  Sterimol/B2: 3.23515  Sterimol/B3: 4.40143
  Sterimol/B4: 8.34331  Sterimol/L: 13.2529 
 
 Surface and Volume Properties
  Accessible surface: 517.432  Positive charged surface: 314.62  Negative charged surface: 202.812  Volume: 294.625
  Hydrophobic surface: 385.077  Hydrophilic surface: 132.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03124673
PUBCHEM-ZINC04475756