MMsINC Database Search


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MMsINC code: MMs00430049

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=CC=C(NC(=O)CC(C)C)C1=O

InChI:

InChI=1/C18H19F3N2O2/c1-12(2)9-16(24)22-15-7-4-8-23(17(15)25)11-13-5-3-6-14(10-13)18(19,20)21/h3-8,10,12H,9,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.033 kcal/mol

Physical Properties
Molecular Weight: 352.356 g/mol	logS: -4.88649	SlogP: 4.1854	Reactive groups: 0

Topological Properties
Globularity: 0.0606149	Sterimol/B1: 3.20868	Sterimol/B2: 3.43476	Sterimol/B3: 4.02092
Sterimol/B4: 7.09893	Sterimol/L: 17.1978

Surface and Volume Properties
Accessible surface: 593.592	Positive charged surface: 319.866	Negative charged surface: 273.726	Volume: 314.75
Hydrophobic surface: 389.141	Hydrophilic surface: 204.451

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

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Ions/Tautomers related molecules: no related molecules available.