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ASINEX-ZINC01349701

 MMsINC code: MMs00242624
Type: Neutral
Formula: C21H21FN4OS
SMILES:   s1cc(nc1N1CCN(CC1)C(=O)Nc1cc(F)ccc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H21FN4OS/c1-15-5-7-16(8-6-15)19-14-28-21(24-19)26-11-9-25(10-12-26)20(27)23-18-4-2-3-17(22)13-18/h2-8,13-14H,9-12H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=121.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -5.82824  SlogP: 4.61172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348819  Sterimol/B1: 2.62528  Sterimol/B2: 3.51314  Sterimol/B3: 4.13914
  Sterimol/B4: 7.06244  Sterimol/L: 21.0297 
 
 Surface and Volume Properties
  Accessible surface: 666.805  Positive charged surface: 390.098  Negative charged surface: 276.707  Volume: 367.625
  Hydrophobic surface: 606.734  Hydrophilic surface: 60.071
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.