MMsINC Database Search


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MMsINC code: MMs01379628

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O

SMILES:

FC(F)(F)c1ccc(cc1)CCNC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C18H19F3N2O/c1-23(2)16-5-3-4-14(12-16)17(24)22-11-10-13-6-8-15(9-7-13)18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4781 kcal/mol

Physical Properties
Molecular Weight: 336.357 g/mol	logS: -4.34434	SlogP: 4.05537	Reactive groups: 0

Topological Properties
Globularity: 0.0299442	Sterimol/B1: 3.6166	Sterimol/B2: 3.61905	Sterimol/B3: 3.99495
Sterimol/B4: 5.05638	Sterimol/L: 19.5956

Surface and Volume Properties
Accessible surface: 595.513	Positive charged surface: 342.17	Negative charged surface: 253.342	Volume: 312
Hydrophobic surface: 448.295	Hydrophilic surface: 147.218

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.