NCID-ZINC05390458

MMsINC code: MMs02458392

• Type: Neutral
• Formula: C₂₀H₃₂F₃N₃+2
• SMILES: FC(F)(F)c1cc(N\C(=[NH+]\C(C)(C)C)\CC[NH2+]C2CCCCC2)ccc1
• InChI: InChI=1/C20H30F3N3/c1-19(2,3)26-18(12-13-24-16-9-5-4-6-10-16)25-17-11-7-8-15(14-17)20(21,22)23/h7-8,11,14,16,24H,4-6,9-10,12-13H2,1-3H3,(H,25,26)/p+2

Potential Energy
Epot(MMFF94)=67.0822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.491 g/mol
• logS: -4.79114
• SlogP: 2.9926
• Reactive groups: 0

Topological Properties

• Globularity: 0.112991
• Sterimol/B1: 2.54224
• Sterimol/B2: 2.94751
• Sterimol/B3: 5.64977
• Sterimol/B4: 8.95679
• Sterimol/L: 16.4462

Surface and Volume Properties

• Accessible surface: 657.284
• Positive charged surface: 426.153
• Negative charged surface: 231.131
• Volume: 376.125
• Hydrophobic surface: 475.658
• Hydrophilic surface: 181.626

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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