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PUBCHEM-ZINC03694771

MMsINC code: MMs03045432

Type: Ionized
Formula: C21H28F3N4+
SMILES:   FC(F)(F)c1cc(-n2nc(c3CCCCNc23)C2CCC[NH+](C2)CC)ccc1
InChI:   InChI=1/C21H27F3N4/c1-2-27-12-6-7-15(14-27)19-18-10-3-4-11-25-20(18)28(26-19)17-9-5-8-16(13-17)21(22,23)24/h5,8-9,13,15,25H,2-4,6-7,10-12,14H2,1H3/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=81.1795 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: 0.0900734  Sterimol/B1: 2.43136  Sterimol/B2: 5.33375  Sterimol/B3: 5.95058
  Sterimol/B4: 7.98859  Sterimol/L: 15.6379 
 
 Surface and Volume Properties
  Accessible surface: 654.424  Positive charged surface: 428.928  Negative charged surface: 225.496  Volume: 373.875
  Hydrophobic surface: 486.509  Hydrophilic surface: 167.915
 
 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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MMs03045431
PUBCHEM-ZINC03694771