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IFLAB-ZINC04315259

 MMsINC code: MMs02039328
Type: Neutral
Formula: C21H21F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C21H21F3N4O/c22-21(23,24)15-4-3-5-16(12-15)25-19(29)13-28-10-8-14(9-11-28)20-26-17-6-1-2-7-18(17)27-20/h1-7,12,14H,8-11,13H2,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.42 g/mol  logS: -5.04924  SlogP: 4.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325792  Sterimol/B1: 3.07779  Sterimol/B2: 3.4386  Sterimol/B3: 3.52731
  Sterimol/B4: 7.1445  Sterimol/L: 20.0045 
 
 Surface and Volume Properties
  Accessible surface: 661.231  Positive charged surface: 379.031  Negative charged surface: 282.2  Volume: 359.75
  Hydrophobic surface: 485.362  Hydrophilic surface: 175.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02039329
IFLAB-ZINC04315259