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ASINEX-ZINC04894932

 MMsINC code: MMs00397480
Type: Neutral
Formula: C22H25N3OS
SMILES:   S(CC(=O)NCCC)c1nc(nc2c1cc(cc2)CC)-c1cc(ccc1)C
InChI:   InChI=1/C22H25N3OS/c1-4-11-23-20(26)14-27-22-18-13-16(5-2)9-10-19(18)24-21(25-22)17-8-6-7-15(3)12-17/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -8.31735  SlogP: 4.78589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189544  Sterimol/B1: 2.49397  Sterimol/B2: 2.97854  Sterimol/B3: 3.57331
  Sterimol/B4: 11.0436  Sterimol/L: 17.8127 
 
 Surface and Volume Properties
  Accessible surface: 700.166  Positive charged surface: 438.657  Negative charged surface: 250.102  Volume: 382.125
  Hydrophobic surface: 549.899  Hydrophilic surface: 150.267
 
 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.