MMsINC Database Search


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MMsINC code: MMs01189868

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O1CCOC1CN(Cc1n(c2c(c1)cccc2)C)C(=O)CC(OCC)=O

InChI:

InChI=1/C19H24N2O5/c1-3-24-18(23)11-17(22)21(13-19-25-8-9-26-19)12-15-10-14-6-4-5-7-16(14)20(15)2/h4-7,10,19H,3,8-9,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5963 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -2.694	SlogP: 2.4586	Reactive groups: 1

Topological Properties
Globularity: 0.102309	Sterimol/B1: 2.32979	Sterimol/B2: 2.64967	Sterimol/B3: 4.78985
Sterimol/B4: 10.5206	Sterimol/L: 16.4439

Surface and Volume Properties
Accessible surface: 628.103	Positive charged surface: 459.217	Negative charged surface: 162.686	Volume: 347.75
Hydrophobic surface: 539.033	Hydrophilic surface: 89.07

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.