MMsINC Database Search


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MMsINC code: MMs00644305

Type: Tautomer
Formula: C₁₆H₂₃F₃N₂

SMILES:

FC(F)(F)c1ccccc1CNC1CCN(CC1)CCC

InChI:

InChI=1/C16H23F3N2/c1-2-9-21-10-7-14(8-11-21)20-12-13-5-3-4-6-15(13)16(17,18)19/h3-6,14,20H,2,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4795 kcal/mol

Physical Properties
Molecular Weight: 300.368 g/mol	logS: -3.16118	SlogP: 4.2473	Reactive groups: 0

Topological Properties
Globularity: 0.0399824	Sterimol/B1: 3.23224	Sterimol/B2: 3.28956	Sterimol/B3: 3.87827
Sterimol/B4: 4.99096	Sterimol/L: 17.1985

Surface and Volume Properties
Accessible surface: 536.256	Positive charged surface: 350.874	Negative charged surface: 185.382	Volume: 288.625
Hydrophobic surface: 416.394	Hydrophilic surface: 119.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

MMs00644304
CHEMBRIDGE-ZINC00759119