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IBS-ZINC04728537

MMsINC code: MMs01889446

Type: Neutral
Formula: C18H20N2O2
SMILES:   Oc1cc(ccc1/C(=N\N=C(\C)/c1ccc(cc1O)C)/C)C
InChI:   InChI=1/C18H20N2O2/c1-11-5-7-15(17(21)9-11)13(3)19-20-14(4)16-8-6-12(2)10-18(16)22/h5-10,21-22H,1-4H3/b19-13-,20-14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -4.32916  SlogP: 3.94784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811961  Sterimol/B1: 3.34193  Sterimol/B2: 3.79924  Sterimol/B3: 3.95175
  Sterimol/B4: 7.69136  Sterimol/L: 13.8194 
 
 Surface and Volume Properties
  Accessible surface: 559.175  Positive charged surface: 370.024  Negative charged surface: 189.151  Volume: 301.875
  Hydrophobic surface: 492.184  Hydrophilic surface: 66.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.