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MMsINC code: MMs02061726

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O1C=C(OCC(=O)NCC(OCC)=O)C(=O)C=C1CN1CCc2c(C1)cccc2

InChI:

InChI=1/C21H24N2O6/c1-2-27-21(26)10-22-20(25)14-29-19-13-28-17(9-18(19)24)12-23-8-7-15-5-3-4-6-16(15)11-23/h3-6,9,13H,2,7-8,10-12,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.115 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.09976	SlogP: 1.33157	Reactive groups: 1

Topological Properties
Globularity: 0.0202835	Sterimol/B1: 3.09462	Sterimol/B2: 3.43582	Sterimol/B3: 4.88099
Sterimol/B4: 7.39377	Sterimol/L: 21.6356

Surface and Volume Properties
Accessible surface: 720.076	Positive charged surface: 471.007	Negative charged surface: 249.069	Volume: 372.375
Hydrophobic surface: 531.375	Hydrophilic surface: 188.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02061727
IFLAB-ZINC04583883