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MMsINC code: MMs00994216

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

o1c2c(c(C(=O)Nc3ccccc3)c1C)c(CN1CCOCC1)c(O)cc2

InChI:

InChI=1/C21H22N2O4/c1-14-19(21(25)22-15-5-3-2-4-6-15)20-16(13-23-9-11-26-12-10-23)17(24)7-8-18(20)27-14/h2-8,24H,9-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.939 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.91457	SlogP: 3.79772	Reactive groups: 0

Topological Properties
Globularity: 0.199049	Sterimol/B1: 2.17702	Sterimol/B2: 2.41296	Sterimol/B3: 5.67357
Sterimol/B4: 9.90087	Sterimol/L: 14.5429

Surface and Volume Properties
Accessible surface: 594.756	Positive charged surface: 399.706	Negative charged surface: 190.88	Volume: 349
Hydrophobic surface: 504.633	Hydrophilic surface: 90.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00994217
CHEMDIV-ZINC05182653