MMsINC Database Search


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MMsINC code: MMs00074527

Type: Neutral
Formula: C₁₉H₂₁FN₂O₂

SMILES:

Fc1ccc(OCC(O)Cn2c3c(nc2CCC)cccc3)cc1

InChI:

InChI=1/C19H21FN2O2/c1-2-5-19-21-17-6-3-4-7-18(17)22(19)12-15(23)13-24-16-10-8-14(20)9-11-16/h3-4,6-11,15,23H,2,5,12-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8908 kcal/mol

Physical Properties
Molecular Weight: 328.387 g/mol	logS: -4.34503	SlogP: 3.83417	Reactive groups: 0

Topological Properties
Globularity: 0.070879	Sterimol/B1: 2.14639	Sterimol/B2: 3.44226	Sterimol/B3: 4.17762
Sterimol/B4: 10.2389	Sterimol/L: 17.0484

Surface and Volume Properties
Accessible surface: 594.917	Positive charged surface: 357.629	Negative charged surface: 237.288	Volume: 322.25
Hydrophobic surface: 511.287	Hydrophilic surface: 83.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.