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MMsINC code: MMs03223972

Type: Neutral
Formula: C₁₈H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=CC=C(C(=O)NCCN(C)C)C1=O

InChI:

InChI=1/C18H20F3N3O2/c1-23(2)10-8-22-16(25)15-7-4-9-24(17(15)26)12-13-5-3-6-14(11-13)18(19,20)21/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3732 kcal/mol

Physical Properties
Molecular Weight: 367.371 g/mol	logS: -3.48885	SlogP: 2.7434	Reactive groups: 0

Topological Properties
Globularity: 0.0707071	Sterimol/B1: 3.15421	Sterimol/B2: 3.40431	Sterimol/B3: 4.27052
Sterimol/B4: 7.43541	Sterimol/L: 17.333

Surface and Volume Properties
Accessible surface: 615.724	Positive charged surface: 373.933	Negative charged surface: 241.791	Volume: 330.375
Hydrophobic surface: 443.013	Hydrophilic surface: 172.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs03223973
PUBCHEM-ZINC05207911