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MMsINC code: MMs01039493

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

OC(=O)CCc1n(CC(=O)Nc2ccc(cc2)C)c(cc1)-c1ccccc1

InChI:

InChI=1/C22H22N2O3/c1-16-7-9-18(10-8-16)23-21(25)15-24-19(12-14-22(26)27)11-13-20(24)17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7008 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.65335	SlogP: 4.38579	Reactive groups: 0

Topological Properties
Globularity: 0.113897	Sterimol/B1: 2.56538	Sterimol/B2: 5.013	Sterimol/B3: 5.21696
Sterimol/B4: 9.03936	Sterimol/L: 15.0545

Surface and Volume Properties
Accessible surface: 638.267	Positive charged surface: 373.837	Negative charged surface: 264.429	Volume: 356.125
Hydrophobic surface: 505.999	Hydrophilic surface: 132.268

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

MMs01039494
CHEMDIV-ZINC06811726