MMsINC Database Search


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MMsINC code: MMs00931751

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C22H22N2O5/c1-4-28-14-10-11-18-16(12-14)20(17(13-23-18)22(26)29-5-2)24-19-9-7-6-8-15(19)21(25)27-3/h6-13H,4-5H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.282 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.062	SlogP: 4.3404	Reactive groups: 0

Topological Properties
Globularity: 0.163526	Sterimol/B1: 4.24308	Sterimol/B2: 4.57529	Sterimol/B3: 6.25666
Sterimol/B4: 6.5022	Sterimol/L: 18.0311

Surface and Volume Properties
Accessible surface: 651.274	Positive charged surface: 484.204	Negative charged surface: 163.995	Volume: 370.125
Hydrophobic surface: 539.825	Hydrophilic surface: 111.449

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.