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ENAMINE-ZINC06550864

 MMsINC code: MMs01671376
Type: Neutral
Formula: C22H23N3O2
SMILES:   O(CCCCC)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H23N3O2/c1-3-4-7-12-27-20-11-10-16(14-21(20)26-2)13-17(15-23)22-24-18-8-5-6-9-19(18)25-22/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3,(H,24,25)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.93082  SlogP: 5.20468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137831  Sterimol/B1: 2.4019  Sterimol/B2: 2.69365  Sterimol/B3: 3.69388
  Sterimol/B4: 9.04946  Sterimol/L: 22.3603 
 
 Surface and Volume Properties
  Accessible surface: 691.978  Positive charged surface: 465.071  Negative charged surface: 226.907  Volume: 364.875
  Hydrophobic surface: 567.043  Hydrophilic surface: 124.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.