MMsINC Database Search


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MMsINC code: MMs01696261

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1nc(C)c(COc2ccc(cc2)CC(=O)Nc2ccccc2OCC)c1C

InChI:

InChI=1/C22H24N2O4/c1-4-26-21-8-6-5-7-20(21)23-22(25)13-17-9-11-18(12-10-17)27-14-19-15(2)24-28-16(19)3/h5-12H,4,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.031 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.88534	SlogP: 4.71671	Reactive groups: 0

Topological Properties
Globularity: 0.0279349	Sterimol/B1: 2.03928	Sterimol/B2: 3.26754	Sterimol/B3: 4.26377
Sterimol/B4: 7.60814	Sterimol/L: 20.9256

Surface and Volume Properties
Accessible surface: 708.743	Positive charged surface: 439.846	Negative charged surface: 268.897	Volume: 372.75
Hydrophobic surface: 613.305	Hydrophilic surface: 95.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.