MMsINC Database Search


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MMsINC code: MMs01565632

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)c1cc(n(CCCOC)c1C)C

InChI:

InChI=1/C21H26N2O5/c1-14-11-19(15(2)23(14)9-6-10-27-4)20(25)13-28-21(26)17-7-5-8-18(12-17)22-16(3)24/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3756 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -3.38373	SlogP: 3.40594	Reactive groups: 0

Topological Properties
Globularity: 0.017837	Sterimol/B1: 2.30941	Sterimol/B2: 3.12348	Sterimol/B3: 4.2782
Sterimol/B4: 8.39069	Sterimol/L: 23.3346

Surface and Volume Properties
Accessible surface: 719.209	Positive charged surface: 481.49	Negative charged surface: 237.719	Volume: 381.75
Hydrophobic surface: 581.848	Hydrophilic surface: 137.361

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.