MMsINC Database Search


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MMsINC code: MMs03390509

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O

SMILES:

FC(F)(F)c1cc(\N=C\c2ccccc2O)c(N(C)C2CCCCC2)cc1

InChI:

InChI=1/C21H23F3N2O/c1-26(17-8-3-2-4-9-17)19-12-11-16(21(22,23)24)13-18(19)25-14-15-7-5-6-10-20(15)27/h5-7,10-14,17,27H,2-4,8-9H2,1H3/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.367 kcal/mol

Physical Properties
Molecular Weight: 376.422 g/mol	logS: -5.40277	SlogP: 6.242	Reactive groups: 0

Topological Properties
Globularity: 0.26399	Sterimol/B1: 2.18279	Sterimol/B2: 5.73871	Sterimol/B3: 7.12817
Sterimol/B4: 7.79522	Sterimol/L: 13.104

Surface and Volume Properties
Accessible surface: 608.858	Positive charged surface: 365.036	Negative charged surface: 243.822	Volume: 351.375
Hydrophobic surface: 469.476	Hydrophilic surface: 139.382

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.