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MMsINC code: MMs01174468

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H22FN3O/c1-14(2)13-23-21(26)20-12-19(16-6-8-17(22)9-7-16)24-25(20)18-10-4-15(3)5-11-18/h4-12,14H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4632 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -5.73267	SlogP: 4.37262	Reactive groups: 0

Topological Properties
Globularity: 0.0432894	Sterimol/B1: 2.02682	Sterimol/B2: 2.98367	Sterimol/B3: 3.31734
Sterimol/B4: 12.8182	Sterimol/L: 15.9074

Surface and Volume Properties
Accessible surface: 648.91	Positive charged surface: 373.182	Negative charged surface: 275.729	Volume: 348
Hydrophobic surface: 564.579	Hydrophilic surface: 84.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.