MMsINC Database Search


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MMsINC code: MMs02111671

Type: Neutral
Formula: C₁₃H₁₅F₃N₂O

SMILES:

FC(F)(F)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C13H15F3N2O/c14-13(15,16)12(19)17-10-4-6-11(7-5-10)18-8-2-1-3-9-18/h4-7H,1-3,8-9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.06 kcal/mol

Physical Properties
Molecular Weight: 272.27 g/mol	logS: -3.35152	SlogP: 3.5976	Reactive groups: 0

Topological Properties
Globularity: 0.0374906	Sterimol/B1: 2.67919	Sterimol/B2: 3.03872	Sterimol/B3: 3.12887
Sterimol/B4: 4.81473	Sterimol/L: 15.3372

Surface and Volume Properties
Accessible surface: 474.287	Positive charged surface: 261.747	Negative charged surface: 212.541	Volume: 234.25
Hydrophobic surface: 305.288	Hydrophilic surface: 168.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.