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MMsINC code: MMs03191121

Type: Ionized
Formula: C₂₀H₃₀F₂N₂+2

SMILES:

Fc1cc(ccc1F)C[NH+]1CC[NH+]2C(CCC2)C1C1CCCCC1

InChI:

InChI=1/C20H28F2N2/c21-17-9-8-15(13-18(17)22)14-24-12-11-23-10-4-7-19(23)20(24)16-5-2-1-3-6-16/h8-9,13,16,19-20H,1-7,10-12,14H2/p+2/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.093 kcal/mol

Physical Properties
Molecular Weight: 336.47 g/mol	logS: -4.57099	SlogP: 1.6259	Reactive groups: 0

Topological Properties
Globularity: 0.19709	Sterimol/B1: 3.02268	Sterimol/B2: 4.66235	Sterimol/B3: 5.06343
Sterimol/B4: 6.65898	Sterimol/L: 14.3441

Surface and Volume Properties
Accessible surface: 576.053	Positive charged surface: 422.858	Negative charged surface: 153.195	Volume: 342.25
Hydrophobic surface: 550.403	Hydrophilic surface: 25.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03191120
PUBCHEM-ZINC05032670