MMsINC Database Search


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MMsINC code: MMs00647493

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(CC)c1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OC)=O)cc1

InChI:

InChI=1/C22H22N2O5/c1-4-28-16-9-7-15(8-10-16)24-20-17-12-14(21(25)27-3)6-11-19(17)23-13-18(20)22(26)29-5-2/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)=119.23 kcal/mol

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

Topological Properties
Globularity: 0.129758	Sterimol/B1: 2.09905	Sterimol/B2: 2.71086	Sterimol/B3: 5.94663
Sterimol/B4: 12.4525	Sterimol/L: 17.6946

Surface and Volume Properties
Accessible surface: 703.142	Positive charged surface: 498.947	Negative charged surface: 201.428	Volume: 375.5
Hydrophobic surface: 550.96	Hydrophilic surface: 152.182

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.