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CHEMBRIDGE-ZINC02079968

 MMsINC code: MMs00701731
Type: Neutral
Formula: C22H27N3OS
SMILES:   s1c2c(CCCC2)c(C#N)c1\N=C\c1ccc(N(CC)CC)cc1OCC
InChI:   InChI=1/C22H27N3OS/c1-4-25(5-2)17-12-11-16(20(13-17)26-6-3)15-24-22-19(14-23)18-9-7-8-10-21(18)27-22/h11-13,15H,4-10H2,1-3H3/b24-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.544 g/mol  logS: -5.67379  SlogP: 5.49402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252552  Sterimol/B1: 2.09302  Sterimol/B2: 2.4678  Sterimol/B3: 4.53636
  Sterimol/B4: 8.27106  Sterimol/L: 18.373 
 
 Surface and Volume Properties
  Accessible surface: 652.854  Positive charged surface: 471.705  Negative charged surface: 181.149  Volume: 386.125
  Hydrophobic surface: 518.805  Hydrophilic surface: 134.049
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.