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MMsINC code: MMs00947454

Type: Neutral
Formula: C₂₂H₂₁F₄N₄+

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H20F4N4/c23-18-8-6-17(7-9-18)19-14-20(22(24,25)26)28-21(27-19)30-12-10-29(11-13-30)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4472 kcal/mol

Physical Properties
Molecular Weight: 417.43 g/mol	logS: -6.50676	SlogP: 3.7845	Reactive groups: 0

Topological Properties
Globularity: 0.0452107	Sterimol/B1: 3.08692	Sterimol/B2: 4.17198	Sterimol/B3: 4.3658
Sterimol/B4: 8.29655	Sterimol/L: 17.457

Surface and Volume Properties
Accessible surface: 681.354	Positive charged surface: 377.548	Negative charged surface: 298.961	Volume: 377.875
Hydrophobic surface: 522.576	Hydrophilic surface: 158.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules

MMs00947455
CHEMDIV-ZINC04757685