MMsINC Database Search


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MMsINC code: MMs02113175

Type: Neutral
Formula: C₁₈H₂₀F₂N₂O

SMILES:

Fc1ccccc1N1CCN(CC1)CC(O)c1ccc(F)cc1

InChI:

InChI=1/C18H20F2N2O/c19-15-7-5-14(6-8-15)18(23)13-21-9-11-22(12-10-21)17-4-2-1-3-16(17)20/h1-8,18,23H,9-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.787 kcal/mol

Physical Properties
Molecular Weight: 318.367 g/mol	logS: -3.51434	SlogP: 2.9159	Reactive groups: 0

Topological Properties
Globularity: 0.0571037	Sterimol/B1: 2.242	Sterimol/B2: 2.74788	Sterimol/B3: 4.72178
Sterimol/B4: 4.77349	Sterimol/L: 18.5351

Surface and Volume Properties
Accessible surface: 560.19	Positive charged surface: 341.159	Negative charged surface: 219.031	Volume: 301.75
Hydrophobic surface: 509.956	Hydrophilic surface: 50.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02113176
KEYORGANICS-ZINC03128666