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PUBCHEM-ZINC04978840

 MMsINC code: MMs03187418
Type: Neutral
Formula: C22H23N3O2
SMILES:   O(C(CC)C)c1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H23N3O2/c1-4-15(3)27-20-11-10-16(13-21(20)26-5-2)12-17(14-23)22-24-18-8-6-7-9-19(18)25-22/h6-13,15H,4-5H2,1-3H3,(H,24,25)/b17-12+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.5548  SlogP: 5.20308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442155  Sterimol/B1: 2.19648  Sterimol/B2: 4.09173  Sterimol/B3: 5.63626
  Sterimol/B4: 7.8998  Sterimol/L: 19.3075 
 
 Surface and Volume Properties
  Accessible surface: 684.07  Positive charged surface: 432.651  Negative charged surface: 251.419  Volume: 363.75
  Hydrophobic surface: 520.184  Hydrophilic surface: 163.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.