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PUBCHEM-ZINC05632364

 MMsINC code: MMs03329974
Type: Neutral
Formula: C22H24N2O
SMILES:   O=C/1/C(/CC(C\C\1=C/c1ncccc1)C(C)(C)C)=C/c1ncccc1
InChI:   InChI=1/C22H24N2O/c1-22(2,3)18-12-16(14-19-8-4-6-10-23-19)21(25)17(13-18)15-20-9-5-7-11-24-20/h4-11,14-15,18H,12-13H2,1-3H3/b16-14-,17-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.447 g/mol  logS: -4.76685  SlogP: 4.9688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0895253  Sterimol/B1: 2.61818  Sterimol/B2: 4.45192  Sterimol/B3: 4.84169
  Sterimol/B4: 6.0586  Sterimol/L: 14.1504 
 
 Surface and Volume Properties
  Accessible surface: 563.733  Positive charged surface: 370.932  Negative charged surface: 192.8  Volume: 345.625
  Hydrophobic surface: 478.774  Hydrophilic surface: 84.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.