MMsINC Database Search


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MMsINC code: MMs02643888

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)Cc2ccc(O)cc2)ccc1

InChI:

InChI=1/C18H19F3N2O/c19-18(20,21)15-2-1-3-16(12-15)23-10-8-22(9-11-23)13-14-4-6-17(24)7-5-14/h1-7,12,24H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.175 kcal/mol

Physical Properties
Molecular Weight: 336.357 g/mol	logS: -3.82152	SlogP: 4.3111	Reactive groups: 0

Topological Properties
Globularity: 0.0749154	Sterimol/B1: 2.68646	Sterimol/B2: 3.49458	Sterimol/B3: 4.67765
Sterimol/B4: 6.0165	Sterimol/L: 16.6548

Surface and Volume Properties
Accessible surface: 567.27	Positive charged surface: 323.621	Negative charged surface: 243.649	Volume: 305.375
Hydrophobic surface: 391.416	Hydrophilic surface: 175.854

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

MMs02643889
PUBCHEM-ZINC00238351