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PUBCHEM-ZINC03697399

 MMsINC code: MMs03047011
Type: Neutral
Formula: C21H27F3N4
SMILES:   FC(F)(F)c1ccc(-n2nc(c3CCCCNc23)C2CCCN(C2)CC)cc1
InChI:   InChI=1/C21H27F3N4/c1-2-27-13-5-6-15(14-27)19-18-7-3-4-12-25-20(18)28(26-19)17-10-8-16(9-11-17)21(22,23)24/h8-11,15,25H,2-7,12-14H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.469 g/mol  logS: -4.13046  SlogP: 5.15007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102042  Sterimol/B1: 2.53468  Sterimol/B2: 4.23205  Sterimol/B3: 5.87613
  Sterimol/B4: 7.80106  Sterimol/L: 17.1564 
 
 Surface and Volume Properties
  Accessible surface: 653.885  Positive charged surface: 420.287  Negative charged surface: 233.598  Volume: 367
  Hydrophobic surface: 502.296  Hydrophilic surface: 151.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03047012
PUBCHEM-ZINC03697399