MMsINC Database Search


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MMsINC code: MMs01502123

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

o1c(nc(C(OCC(=O)NCCc2ccc(OC)cc2)=O)c1C)-c1ccccc1

InChI:

InChI=1/C22H22N2O5/c1-15-20(24-21(29-15)17-6-4-3-5-7-17)22(26)28-14-19(25)23-13-12-16-8-10-18(27-2)11-9-16/h3-11H,12-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9654 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.78543	SlogP: 3.17429	Reactive groups: 0

Topological Properties
Globularity: 0.0201489	Sterimol/B1: 1.98225	Sterimol/B2: 3.07799	Sterimol/B3: 4.30544
Sterimol/B4: 9.94032	Sterimol/L: 22.4056

Surface and Volume Properties
Accessible surface: 736.654	Positive charged surface: 471.728	Negative charged surface: 264.926	Volume: 375.625
Hydrophobic surface: 610.998	Hydrophilic surface: 125.656

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.