MMsINC Database Search


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MMsINC code: MMs01024941

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CCNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C22H26N2O5/c1-24-18-12-15(27-2)6-7-16(18)17(21(24)22(25)26)13-23-10-9-14-5-8-19(28-3)20(11-14)29-4/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9303 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -3.41212	SlogP: 3.86017	Reactive groups: 0

Topological Properties
Globularity: 0.0217278	Sterimol/B1: 2.84884	Sterimol/B2: 3.42727	Sterimol/B3: 3.64413
Sterimol/B4: 8.60972	Sterimol/L: 19.6079

Surface and Volume Properties
Accessible surface: 708.47	Positive charged surface: 547.782	Negative charged surface: 155.938	Volume: 385.625
Hydrophobic surface: 579.294	Hydrophilic surface: 129.176

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.