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ASINEX-ZINC01350074

 MMsINC code: MMs00242674
Type: Neutral
Formula: C21H24FN4S+
SMILES:   S=C(Nc1ccc(F)cc1)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C21H23FN4S/c1-13-10-18-19(11-14(13)2)25-20(24-18)15-4-3-9-26(12-15)21(27)23-17-7-5-16(22)6-8-17/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,27)(H,24,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.515 g/mol  logS: -6.50204  SlogP: 4.31434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502573  Sterimol/B1: 2.28242  Sterimol/B2: 4.67199  Sterimol/B3: 4.72184
  Sterimol/B4: 4.78646  Sterimol/L: 20.7086 
 
 Surface and Volume Properties
  Accessible surface: 672.398  Positive charged surface: 411.405  Negative charged surface: 260.993  Volume: 371.5
  Hydrophobic surface: 547.784  Hydrophilic surface: 124.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00242675
ASINEX-ZINC01350074