MMsINC Database Search


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MMsINC code: MMs02639073

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O

SMILES:

Fc1c(Oc2ccc(cc2)C)c(F)c(F)nc1N1CCCC1

InChI:

InChI=1/C16H15F3N2O/c1-10-4-6-11(7-5-10)22-14-12(17)15(19)20-16(13(14)18)21-8-2-3-9-21/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.999 kcal/mol

Physical Properties
Molecular Weight: 308.303 g/mol	logS: -4.37062	SlogP: 4.19982	Reactive groups: 0

Topological Properties
Globularity: 0.0889052	Sterimol/B1: 2.80512	Sterimol/B2: 2.82642	Sterimol/B3: 4.41614
Sterimol/B4: 6.67986	Sterimol/L: 15.0398

Surface and Volume Properties
Accessible surface: 523.78	Positive charged surface: 309.377	Negative charged surface: 214.403	Volume: 269.5
Hydrophobic surface: 477.745	Hydrophilic surface: 46.035

Pharmacophoric Properties
Hydrogen bond donors: 0	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.