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IFLAB-ZINC02722485

 MMsINC code: MMs02002154
Type: Neutral
Formula: C26H27FN4OS
SMILES:   S=C(Nc1ccc(OCC)cc1)N(Cc1ccncc1)CCc1c2cc(F)ccc2[nH]c1C
InChI:   InChI=1/C26H27FN4OS/c1-3-32-22-7-5-21(6-8-22)30-26(33)31(17-19-10-13-28-14-11-19)15-12-23-18(2)29-25-9-4-20(27)16-24(23)25/h4-11,13-14,16,29H,3,12,15,17H2,1-2H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.593 g/mol  logS: -6.39077  SlogP: 6.11719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492809  Sterimol/B1: 3.70439  Sterimol/B2: 3.85186  Sterimol/B3: 3.97971
  Sterimol/B4: 8.92386  Sterimol/L: 21.4896 
 
 Surface and Volume Properties
  Accessible surface: 758.714  Positive charged surface: 475.73  Negative charged surface: 277.123  Volume: 443.125
  Hydrophobic surface: 640.973  Hydrophilic surface: 117.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.