MMsINC Database Search


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MMsINC code: MMs00859920

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1CCOc2c1cc(Nc1c3cc(OCC)ccc3ncc1C(OCC)=O)cc2

InChI:

InChI=1/C22H22N2O5/c1-3-26-15-6-7-18-16(12-15)21(17(13-23-18)22(25)27-4-2)24-14-5-8-19-20(11-14)29-10-9-28-19/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.275 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.92987	SlogP: 4.325	Reactive groups: 0

Topological Properties
Globularity: 0.0757957	Sterimol/B1: 3.24474	Sterimol/B2: 4.65633	Sterimol/B3: 6.00762
Sterimol/B4: 7.97552	Sterimol/L: 17.8

Surface and Volume Properties
Accessible surface: 677.673	Positive charged surface: 496.615	Negative charged surface: 178.542	Volume: 368.25
Hydrophobic surface: 545.491	Hydrophilic surface: 132.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.