MMsINC Database Search


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MMsINC code: MMs02649101

Type: Ionized
Formula: C₁₅H₂₃F₃N₂+2

SMILES:

FC(F)(F)c1ccccc1C[NH2+]C1CC[NH+](CC1)CC

InChI:

InChI=1/C15H21F3N2/c1-2-20-9-7-13(8-10-20)19-11-12-5-3-4-6-14(12)15(16,17)18/h3-6,13,19H,2,7-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3503 kcal/mol

Physical Properties
Molecular Weight: 288.357 g/mol	logS: -2.91063	SlogP: 1.4139	Reactive groups: 0

Topological Properties
Globularity: 0.050903	Sterimol/B1: 2.70124	Sterimol/B2: 3.52347	Sterimol/B3: 3.69348
Sterimol/B4: 5.46305	Sterimol/L: 16.4768

Surface and Volume Properties
Accessible surface: 514.916	Positive charged surface: 339.097	Negative charged surface: 175.819	Volume: 279.25
Hydrophobic surface: 374.273	Hydrophilic surface: 140.643

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

search links for this molecule:

Parent related molecule:

MMs02649100
PUBCHEM-ZINC00277354