MMsINC Database Search


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MMsINC code: MMs01255910

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C22H24N2O3/c1-15(2)17-7-3-6-10-20(17)24-21(25)14-27-22(26)12-11-16-13-23-19-9-5-4-8-18(16)19/h3-10,13,15,23H,11-12,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5768 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.18724	SlogP: 4.40577	Reactive groups: 1

Topological Properties
Globularity: 0.0416972	Sterimol/B1: 2.37517	Sterimol/B2: 3.29566	Sterimol/B3: 5.30757
Sterimol/B4: 6.45815	Sterimol/L: 19.8646

Surface and Volume Properties
Accessible surface: 679.84	Positive charged surface: 425.1	Negative charged surface: 249.872	Volume: 363
Hydrophobic surface: 517.191	Hydrophilic surface: 162.649

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