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MMsINC code: MMs00732508

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C(C)C)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-16(2)26-14-8-13-23-22(25)19-15-21(17-9-4-3-5-10-17)24-20-12-7-6-11-18(19)20/h3-7,9-12,15-16H,8,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8172 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.51356	SlogP: 4.4467	Reactive groups: 0

Topological Properties
Globularity: 0.0180385	Sterimol/B1: 2.09737	Sterimol/B2: 4.52212	Sterimol/B3: 6.81116
Sterimol/B4: 7.36548	Sterimol/L: 17.8547

Surface and Volume Properties
Accessible surface: 677.06	Positive charged surface: 418.799	Negative charged surface: 246.34	Volume: 358.625
Hydrophobic surface: 574.004	Hydrophilic surface: 103.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.