MMsINC Database Search


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MMsINC code: MMs00110020

Type: Ionized
Formula: C₁₄H₁₈F₃N₂O+

SMILES:

FC(F)(F)c1cc(NC(=O)C[NH+]2CCCCC2)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5803 kcal/mol

Physical Properties
Molecular Weight: 287.305 g/mol	logS: -3.27117	SlogP: 2.0242	Reactive groups: 0

Topological Properties
Globularity: 0.0560753	Sterimol/B1: 2.84215	Sterimol/B2: 3.07239	Sterimol/B3: 3.82115
Sterimol/B4: 6.11861	Sterimol/L: 15.0219

Surface and Volume Properties
Accessible surface: 511.559	Positive charged surface: 306.299	Negative charged surface: 205.26	Volume: 261.375
Hydrophobic surface: 352.227	Hydrophilic surface: 159.332

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

MMs00110019
ASINEX-ZINC00289341