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PUBCHEM-ZINC03697399

 MMsINC code: MMs03047012
Type: Ionized
Formula: C21H28F3N4+
SMILES:   FC(F)(F)c1ccc(-n2nc(c3CCCCNc23)C2CCC[NH+](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/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.477 g/mol  logS: -4.10607  SlogP: 3.73297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841417  Sterimol/B1: 2.38314  Sterimol/B2: 4.61719  Sterimol/B3: 5.51943
  Sterimol/B4: 8.48139  Sterimol/L: 16.785 
 
 Surface and Volume Properties
  Accessible surface: 657.294  Positive charged surface: 429.081  Negative charged surface: 228.213  Volume: 375.625
  Hydrophobic surface: 486.209  Hydrophilic surface: 171.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs03047011
PUBCHEM-ZINC03697399