MMsINC Database Search


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MMsINC code: MMs00092895

Type: Ionized
Formula: C₁₄H₁₉F₃N₃O+

SMILES:

FC(F)(F)c1ccccc1NC(=O)CN1CC[NH+](CC1)C

InChI:

InChI=1/C14H18F3N3O/c1-19-6-8-20(9-7-19)10-13(21)18-12-5-3-2-4-11(12)14(15,16)17/h2-5H,6-10H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5273 kcal/mol

Physical Properties
Molecular Weight: 302.32 g/mol	logS: -2.56375	SlogP: 0.7857	Reactive groups: 0

Topological Properties
Globularity: 0.0913383	Sterimol/B1: 2.56404	Sterimol/B2: 3.8199	Sterimol/B3: 4.97907
Sterimol/B4: 5.10027	Sterimol/L: 15.8148

Surface and Volume Properties
Accessible surface: 521.344	Positive charged surface: 339.469	Negative charged surface: 181.875	Volume: 272.375
Hydrophobic surface: 351.195	Hydrophilic surface: 170.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00092894
ASINEX-ZINC00209746