MMsINC Database Search


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MMsINC code: MMs00110019

Type: Neutral
Formula: C₁₄H₁₇F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)CN2CCCCC2)ccc1

InChI:

InChI=1/C14H17F3N2O/c15-14(16,17)11-5-4-6-12(9-11)18-13(20)10-19-7-2-1-3-8-19/h4-6,9H,1-3,7-8,10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8127 kcal/mol

Physical Properties
Molecular Weight: 286.297 g/mol	logS: -3.29556	SlogP: 3.4413	Reactive groups: 0

Topological Properties
Globularity: 0.0727722	Sterimol/B1: 2.98368	Sterimol/B2: 3.05161	Sterimol/B3: 4.19372
Sterimol/B4: 5.86088	Sterimol/L: 14.444

Surface and Volume Properties
Accessible surface: 499.97	Positive charged surface: 300.489	Negative charged surface: 199.481	Volume: 256.25
Hydrophobic surface: 362.223	Hydrophilic surface: 137.747

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00110020
ASINEX-ZINC00289341