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MMsINC code: MMs02993296

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

o1c(ncc1COC(=O)C(NC(=O)c1ccccc1)C(C)C)-c1ccccc1

InChI:

InChI=1/C22H22N2O4/c1-15(2)19(24-20(25)16-9-5-3-6-10-16)22(26)27-14-18-13-23-21(28-18)17-11-7-4-8-12-17/h3-13,15,19H,14H2,1-2H3,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.202 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -6.09094	SlogP: 4.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0623594	Sterimol/B1: 2.17061	Sterimol/B2: 3.59919	Sterimol/B3: 6.3203
Sterimol/B4: 6.42064	Sterimol/L: 21.2976

Surface and Volume Properties
Accessible surface: 677.635	Positive charged surface: 406.631	Negative charged surface: 271.004	Volume: 368.125
Hydrophobic surface: 554.003	Hydrophilic surface: 123.632

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.