MMsINC Database Search


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MMsINC code: MMs01534687

Type: Tautomer
Formula: C₁₄H₂₁F₃N₂+2

SMILES:

FC(F)(F)C[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C14H19F3N2/c15-14(16,17)11-18-13-6-8-19(9-7-13)10-12-4-2-1-3-5-12/h1-5,13,18H,6-11H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4554 kcal/mol

Physical Properties
Molecular Weight: 274.33 g/mol	logS: -2.60986	SlogP: 1.0459	Reactive groups: 0

Topological Properties
Globularity: 0.097248	Sterimol/B1: 2.21371	Sterimol/B2: 3.48472	Sterimol/B3: 4.23605
Sterimol/B4: 5.93144	Sterimol/L: 15.2071

Surface and Volume Properties
Accessible surface: 505.285	Positive charged surface: 315.06	Negative charged surface: 190.225	Volume: 263.75
Hydrophobic surface: 358.329	Hydrophilic surface: 146.956

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

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Parent related molecule:

MMs01534686
ENAMINE-ZINC04207064