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ASINEX-ZINC01354310

 MMsINC code: MMs00243684
Type: Neutral
Formula: C23H25N3OS
SMILES:   s1cc(nc1NC(C)(C)C)-c1cc2CCN(c2cc1)C(=O)c1ccccc1C
InChI:   InChI=1/C23H25N3OS/c1-15-7-5-6-8-18(15)21(27)26-12-11-17-13-16(9-10-20(17)26)19-14-28-22(24-19)25-23(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -6.55131  SlogP: 5.53179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269047  Sterimol/B1: 2.30345  Sterimol/B2: 2.49392  Sterimol/B3: 4.46046
  Sterimol/B4: 6.42461  Sterimol/L: 21.0513 
 
 Surface and Volume Properties
  Accessible surface: 671.593  Positive charged surface: 410.473  Negative charged surface: 261.12  Volume: 384.75
  Hydrophobic surface: 567.991  Hydrophilic surface: 103.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.