MMsINC Database Search


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MMsINC code: MMs00122703

Type: Tautomer
Formula: C₂₀H₂₅F₃N₂+2

SMILES:

FC(F)(F)c1ccccc1C[NH+]1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C20H23F3N2/c1-16-6-8-17(9-7-16)14-24-10-12-25(13-11-24)15-18-4-2-3-5-19(18)20(21,22)23/h2-9H,10-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.671 kcal/mol

Physical Properties
Molecular Weight: 350.428 g/mol	logS: -4.55265	SlogP: 2.34172	Reactive groups: 0

Topological Properties
Globularity: 0.0969306	Sterimol/B1: 2.99576	Sterimol/B2: 3.71665	Sterimol/B3: 4.31769
Sterimol/B4: 7.02291	Sterimol/L: 16.6102

Surface and Volume Properties
Accessible surface: 598.766	Positive charged surface: 377.888	Negative charged surface: 220.878	Volume: 342.375
Hydrophobic surface: 488.584	Hydrophilic surface: 110.182

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:

MMs00122702
ASINEX-ZINC00351195