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MMsINC code: MMs01040112

Type: Neutral
Formula: C₂₁H₂₆F₃N₄+

SMILES:

FC(F)(F)c1nc(nc2c1CC(CC2)C)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H25F3N4/c1-15-7-8-18-17(13-15)19(21(22,23)24)26-20(25-18)28-11-9-27(10-12-28)14-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4805 kcal/mol

Physical Properties
Molecular Weight: 391.461 g/mol	logS: -5.42063	SlogP: 3.10314	Reactive groups: 0

Topological Properties
Globularity: 0.0371556	Sterimol/B1: 3.37811	Sterimol/B2: 3.41863	Sterimol/B3: 3.87371
Sterimol/B4: 6.78267	Sterimol/L: 19.0647

Surface and Volume Properties
Accessible surface: 651.216	Positive charged surface: 443.411	Negative charged surface: 207.805	Volume: 370.125
Hydrophobic surface: 493.296	Hydrophilic surface: 157.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01040113
CHEMDIV-ZINC06814507