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PUBCHEM-ZINC05816856

 MMsINC code: MMs03395964
Type: Neutral
Formula: C22H26N2O2
SMILES:   Oc1ccccc1/C(=N\C1CCCCC1\N=C(/C)\c1ccccc1O)/C
InChI:   InChI=1/C22H26N2O2/c1-15(17-9-3-7-13-21(17)25)23-19-11-5-6-12-20(19)24-16(2)18-10-4-8-14-22(18)26/h3-4,7-10,13-14,19-20,25-26H,5-6,11-12H2,1-2H3/b23-15-,24-16-/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.22532  SlogP: 4.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246055  Sterimol/B1: 2.48061  Sterimol/B2: 2.55623  Sterimol/B3: 6.89988
  Sterimol/B4: 8.20725  Sterimol/L: 14.7039 
 
 Surface and Volume Properties
  Accessible surface: 586.613  Positive charged surface: 384.756  Negative charged surface: 201.857  Volume: 362.875
  Hydrophobic surface: 530.371  Hydrophilic surface: 56.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03395965
PUBCHEM-ZINC05816856