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IBS-ZINC02207823

 MMsINC code: MMs01803084
Type: Neutral
Formula: C26H33N5OS
SMILES:   S=C(Nc1ccccc1)N1CCN(CC1)c1nc(c2c(CC(OC2)(C)C)c1C#N)CCCC
InChI:   InChI=1/C26H33N5OS/c1-4-5-11-23-22-18-32-26(2,3)16-20(22)21(17-27)24(29-23)30-12-14-31(15-13-30)25(33)28-19-9-7-6-8-10-19/h6-10H,4-5,11-16,18H2,1-3H3,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.65 g/mol  logS: -6.55051  SlogP: 4.93252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740412  Sterimol/B1: 2.39772  Sterimol/B2: 4.25787  Sterimol/B3: 4.64093
  Sterimol/B4: 10.8819  Sterimol/L: 18.1904 
 
 Surface and Volume Properties
  Accessible surface: 775.115  Positive charged surface: 502.052  Negative charged surface: 273.063  Volume: 462.125
  Hydrophobic surface: 549.57  Hydrophilic surface: 225.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.