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CHEMDIV-ZINC06748819

 MMsINC code: MMs01011197
Type: Neutral
Formula: C23H23FN4OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C23H23FN4OS/c1-2-27-11-3-4-18(27)13-25-22(29)16-7-10-20-21(12-16)30-23-26-19(14-28(20)23)15-5-8-17(24)9-6-15/h5-10,12,14,18H,2-4,11,13H2,1H3,(H,25,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -6.52653  SlogP: 4.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160813  Sterimol/B1: 2.50745  Sterimol/B2: 4.49685  Sterimol/B3: 4.6818
  Sterimol/B4: 5.6267  Sterimol/L: 22.8077 
 
 Surface and Volume Properties
  Accessible surface: 702.274  Positive charged surface: 401.25  Negative charged surface: 301.025  Volume: 395.375
  Hydrophobic surface: 595.894  Hydrophilic surface: 106.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01011198
CHEMDIV-ZINC06748819