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MMsINC code: MMs03042833

Type: Neutral
Formula: C₂₀H₂₀F₂N₂O₂

SMILES:

Fc1cc(F)ccc1-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C20H20F2N2O2/c1-11-5-7-15(20(25)26)17-14(4-2-3-9-23)19(24-18(11)17)13-8-6-12(21)10-16(13)22/h5-8,10,24H,2-4,9,23H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8489 kcal/mol

Physical Properties
Molecular Weight: 358.388 g/mol	logS: -4.91972	SlogP: 4.40109	Reactive groups: 0

Topological Properties
Globularity: 0.137881	Sterimol/B1: 2.5714	Sterimol/B2: 4.80173	Sterimol/B3: 6.21511
Sterimol/B4: 6.63776	Sterimol/L: 14.392

Surface and Volume Properties
Accessible surface: 591.513	Positive charged surface: 366.541	Negative charged surface: 220.524	Volume: 326.875
Hydrophobic surface: 445.243	Hydrophilic surface: 146.27

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.