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IFLAB-ZINC01003582

 MMsINC code: MMs01982861
Type: Neutral
Formula: C18H18N2O2
SMILES:   Oc1c(ccc(O)c1C)-c1n[nH]c(C)c1-c1ccccc1C
InChI:   InChI=1/C18H18N2O2/c1-10-6-4-5-7-13(10)16-12(3)19-20-17(16)14-8-9-15(21)11(2)18(14)22/h4-9,21-22H,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.86636  SlogP: 4.08016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145699  Sterimol/B1: 2.21305  Sterimol/B2: 5.16709  Sterimol/B3: 5.69301
  Sterimol/B4: 6.13034  Sterimol/L: 12.5817 
 
 Surface and Volume Properties
  Accessible surface: 515.726  Positive charged surface: 332.379  Negative charged surface: 183.348  Volume: 290.5
  Hydrophobic surface: 383.825  Hydrophilic surface: 131.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.