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COMGENEX-ZINC06776756

 MMsINC code: MMs01209017
Type: Neutral
Formula: C21H29F3N3O3+
SMILES:   FC(F)(F)c1ccccc1C(=O)N1C(COC12CCCCC2)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C21H28F3N3O3/c1-26(2)13-12-25-18(28)17-14-30-20(10-6-3-7-11-20)27(17)19(29)15-8-4-5-9-16(15)21(22,23)24/h4-5,8-9,17H,3,6-7,10-14H2,1-2H3,(H,25,28)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.475 g/mol  logS: -4.34622  SlogP: 1.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170675  Sterimol/B1: 2.48111  Sterimol/B2: 4.25707  Sterimol/B3: 4.61334
  Sterimol/B4: 8.84861  Sterimol/L: 16.3198 
 
 Surface and Volume Properties
  Accessible surface: 646.798  Positive charged surface: 476.502  Negative charged surface: 170.295  Volume: 394.125
  Hydrophobic surface: 482.269  Hydrophilic surface: 164.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01209018
COMGENEX-ZINC06776756