MMsINC Database Search


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MMsINC code: MMs00571816

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O1C(C)(C(O)(N(CCc2cc(OC)c(OC)cc2)C1=O)C)c1cccnc1

InChI:

InChI=1/C20H24N2O5/c1-19(15-6-5-10-21-13-15)20(2,24)22(18(23)27-19)11-9-14-7-8-16(25-3)17(12-14)26-4/h5-8,10,12-13,24H,9,11H2,1-4H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.084 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -2.83051	SlogP: 3.02887	Reactive groups: 0

Topological Properties
Globularity: 0.085101	Sterimol/B1: 2.18733	Sterimol/B2: 4.01975	Sterimol/B3: 5.48888
Sterimol/B4: 6.30634	Sterimol/L: 18.2322

Surface and Volume Properties
Accessible surface: 620.59	Positive charged surface: 443.633	Negative charged surface: 176.957	Volume: 353.125
Hydrophobic surface: 482.887	Hydrophilic surface: 137.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.