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ASINEX-ZINC01342706

 MMsINC code: MMs00240473
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CC(=O)N1CCCCC1C)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C19H25N3OS/c1-3-8-17-20-16-11-5-4-10-15(16)19(21-17)24-13-18(23)22-12-7-6-9-14(22)2/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -5.3243  SlogP: 4.07537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361089  Sterimol/B1: 2.00098  Sterimol/B2: 2.74846  Sterimol/B3: 3.71793
  Sterimol/B4: 10.8328  Sterimol/L: 16.0414 
 
 Surface and Volume Properties
  Accessible surface: 623.717  Positive charged surface: 424.883  Negative charged surface: 193.656  Volume: 342
  Hydrophobic surface: 508.842  Hydrophilic surface: 114.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.