MMsINC Database Search


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MMsINC code: MMs01199527

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)C(CC(=O)NCCOC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21FN2O2/c1-25-10-9-22-20(24)12-17(14-5-4-6-15(21)11-14)18-13-23-19-8-3-2-7-16(18)19/h2-8,11,13,17,23H,9-10,12H2,1H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.111 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -3.84438	SlogP: 3.5916	Reactive groups: 0

Topological Properties
Globularity: 0.129672	Sterimol/B1: 2.56827	Sterimol/B2: 3.77476	Sterimol/B3: 4.55158
Sterimol/B4: 9.4727	Sterimol/L: 16.5962

Surface and Volume Properties
Accessible surface: 617.911	Positive charged surface: 409.869	Negative charged surface: 203.983	Volume: 327.625
Hydrophobic surface: 537.946	Hydrophilic surface: 79.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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.