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ASINEX-ZINC01339769

 MMsINC code: MMs00239354
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(Cc1ccccc1)C(=O)C(C)(C)C
InChI:   InChI=1/C23H27N3O2S/c1-23(2,3)22(28)26(13-15-9-5-4-6-10-15)14-18-24-20(27)19-16-11-7-8-12-17(16)29-21(19)25-18/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -5.69242  SlogP: 4.74154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110061  Sterimol/B1: 2.40151  Sterimol/B2: 3.26543  Sterimol/B3: 5.54206
  Sterimol/B4: 8.8981  Sterimol/L: 17.9232 
 
 Surface and Volume Properties
  Accessible surface: 654.99  Positive charged surface: 416.862  Negative charged surface: 238.129  Volume: 393
  Hydrophobic surface: 528.108  Hydrophilic surface: 126.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.