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PUBCHEM-ZINC05501153

 MMsINC code: MMs03288667
Type: Tautomer
Formula: C22H28N2O2
SMILES:   Oc1ccc(cc1/C(=N/CC\N=C(\CC)/c1cc(ccc1O)C)/CC)C
InChI:   InChI=1/C22H28N2O2/c1-5-19(17-13-15(3)7-9-21(17)25)23-11-12-24-20(6-2)18-14-16(4)8-10-22(18)26/h7-10,13-14,25-26H,5-6,11-12H2,1-4H3/b23-19+,24-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.62078  SlogP: 4.81304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836747  Sterimol/B1: 1.99848  Sterimol/B2: 3.62555  Sterimol/B3: 5.00454
  Sterimol/B4: 7.05896  Sterimol/L: 18.7714 
 
 Surface and Volume Properties
  Accessible surface: 661.632  Positive charged surface: 433.348  Negative charged surface: 228.284  Volume: 370.875
  Hydrophobic surface: 536.879  Hydrophilic surface: 124.753
 
 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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Parent related molecule:


MMs03288666
PUBCHEM-ZINC05501153