MMsINC Database Search


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MMsINC code: MMs03853879

Type: Neutral
Formula: C₁₉H₂₂F₂N₂O₂

SMILES:

Fc1cccc(F)c1Cn1c2c(CCCC2)c(C)c1C(=O)NOCC

InChI:

InChI=1/C19H22F2N2O2/c1-3-25-22-19(24)18-12(2)13-7-4-5-10-17(13)23(18)11-14-15(20)8-6-9-16(14)21/h6,8-9H,3-5,7,10-11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8827 kcal/mol

Physical Properties
Molecular Weight: 348.393 g/mol	logS: -4.21007	SlogP: 3.94946	Reactive groups: 0

Topological Properties
Globularity: 0.118867	Sterimol/B1: 3.12211	Sterimol/B2: 4.24559	Sterimol/B3: 4.36468
Sterimol/B4: 7.72689	Sterimol/L: 15.345

Surface and Volume Properties
Accessible surface: 565.786	Positive charged surface: 378.717	Negative charged surface: 187.069	Volume: 323.125
Hydrophobic surface: 478.95	Hydrophilic surface: 86.836

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.