MMsINC Database Search


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MMsINC code: MMs00168864

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)Cc1nc2c(n1CC(OCC)=O)cccc2

InChI:

InChI=1/C20H22N2O4/c1-4-26-20(23)13-22-16-8-6-5-7-15(16)21-19(22)12-14-9-10-17(24-2)18(11-14)25-3/h5-11H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3497 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.16948	SlogP: 3.47377	Reactive groups: 1

Topological Properties
Globularity: 0.136297	Sterimol/B1: 2.315	Sterimol/B2: 3.67038	Sterimol/B3: 4.67582
Sterimol/B4: 10.6412	Sterimol/L: 15.6206

Surface and Volume Properties
Accessible surface: 640.153	Positive charged surface: 461.769	Negative charged surface: 178.384	Volume: 348.375
Hydrophobic surface: 553.744	Hydrophilic surface: 86.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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.