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MMsINC code: MMs00915690

Type: Neutral
Formula: C₂₂H₂₂FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)cc1

InChI:

InChI=1/C22H22FN3O3/c1-24-19-5-3-2-4-17(19)18(21(24)22(28)29)14-20(27)26-12-10-25(11-13-26)16-8-6-15(23)7-9-16/h2-9H,10-14H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.2 kcal/mol

Physical Properties
Molecular Weight: 395.434 g/mol	logS: -3.95829	SlogP: 3.26607	Reactive groups: 0

Topological Properties
Globularity: 0.0609237	Sterimol/B1: 3.2525	Sterimol/B2: 3.57038	Sterimol/B3: 3.81126
Sterimol/B4: 7.81438	Sterimol/L: 18.8433

Surface and Volume Properties
Accessible surface: 639.174	Positive charged surface: 414.169	Negative charged surface: 221.38	Volume: 366.75
Hydrophobic surface: 527.389	Hydrophilic surface: 111.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00915691
CHEMDIV-ZINC03660306