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ASINEX-ZINC04971400

 MMsINC code: MMs00418991
Type: Ionized
Formula: C23H29FN3OS+
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NCCC[NH+]1CCC(CC1)C
InChI:   InChI=1/C23H28FN3OS/c1-17-7-12-26(13-8-17)11-2-10-25-23(28)21-15-22-20(9-14-29-22)27(21)16-18-3-5-19(24)6-4-18/h3-6,9,14-15,17H,2,7-8,10-13,16H2,1H3,(H,25,28)/p+1

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Potential Energy
Epot(MMFF94)=30.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.569 g/mol  logS: -4.89791  SlogP: 3.5913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697806  Sterimol/B1: 2.72026  Sterimol/B2: 5.32997  Sterimol/B3: 5.41121
  Sterimol/B4: 7.33425  Sterimol/L: 18.8646 
 
 Surface and Volume Properties
  Accessible surface: 718.554  Positive charged surface: 468.767  Negative charged surface: 249.787  Volume: 411.75
  Hydrophobic surface: 633.359  Hydrophilic surface: 85.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00418990
ASINEX-ZINC04971400