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ASINEX-ZINC01356014

 MMsINC code: MMs00244336
Type: Neutral
Formula: C20H27N3OS
SMILES:   S(CC(=O)NC(C)C)c1nc(nc2c1cccc2)CCC1CCCC1
InChI:   InChI=1/C20H27N3OS/c1-14(2)21-19(24)13-25-20-16-9-5-6-10-17(16)22-18(23-20)12-11-15-7-3-4-8-15/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=50.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -6.96219  SlogP: 4.36927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469814  Sterimol/B1: 2.35966  Sterimol/B2: 4.4957  Sterimol/B3: 4.64681
  Sterimol/B4: 9.56742  Sterimol/L: 17.3245 
 
 Surface and Volume Properties
  Accessible surface: 684.918  Positive charged surface: 468.226  Negative charged surface: 210.168  Volume: 362.25
  Hydrophobic surface: 541.67  Hydrophilic surface: 143.248
 
 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.