MMsINC Database Search


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MMsINC code: MMs01826995

Type: Neutral
Formula: C₂₁H₂₃F₂NO₂

SMILES:

Fc1ccc(cc1)C(=O)N(Cc1ccc(F)cc1)C1CC(OCC1)(C)C

InChI:

InChI=1/C21H23F2NO2/c1-21(2)13-19(11-12-26-21)24(14-15-3-7-17(22)8-4-15)20(25)16-5-9-18(23)10-6-16/h3-10,19H,11-14H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=278.034 kcal/mol

Physical Properties
Molecular Weight: 359.416 g/mol	logS: -5.13232	SlogP: 4.8312	Reactive groups: 0

Topological Properties
Globularity: 0.136021	Sterimol/B1: 2.56188	Sterimol/B2: 3.32	Sterimol/B3: 5.52352
Sterimol/B4: 8.69737	Sterimol/L: 14.7555

Surface and Volume Properties
Accessible surface: 567.226	Positive charged surface: 323.651	Negative charged surface: 243.576	Volume: 336.25
Hydrophobic surface: 501.22	Hydrophilic surface: 66.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.