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CHEMDIV-ZINC04115806

 MMsINC code: MMs00927565
Type: Neutral
Formula: C18H18N2O2
SMILES:   O(C)c1cc(O)c(cc1CC)-c1[nH]ncc1-c1ccccc1
InChI:   InChI=1/C18H18N2O2/c1-3-12-9-14(16(21)10-17(12)22-2)18-15(11-19-20-18)13-7-5-4-6-8-13/h4-11,21H,3H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -5.0066  SlogP: 4.02027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264116  Sterimol/B1: 2.11169  Sterimol/B2: 4.85231  Sterimol/B3: 5.46387
  Sterimol/B4: 6.3705  Sterimol/L: 12.385 
 
 Surface and Volume Properties
  Accessible surface: 531.134  Positive charged surface: 369.825  Negative charged surface: 161.309  Volume: 291.875
  Hydrophobic surface: 422.384  Hydrophilic surface: 108.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.