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MMsINC code: MMs00556003

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

OC(=O)CCC(=O)NCCc1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C22H24N2O3/c1-16-18(13-14-23-21(25)11-12-22(26)27)19-9-5-6-10-20(19)24(16)15-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1338 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -3.61736	SlogP: 3.78789	Reactive groups: 0

Topological Properties
Globularity: 0.0442353	Sterimol/B1: 3.16351	Sterimol/B2: 3.19802	Sterimol/B3: 3.8774
Sterimol/B4: 8.42215	Sterimol/L: 20.2561

Surface and Volume Properties
Accessible surface: 655.124	Positive charged surface: 398.38	Negative charged surface: 251.749	Volume: 366.875
Hydrophobic surface: 495.212	Hydrophilic surface: 159.912

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00556004
CHEMBLOCK-ZINC04543904