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MMsINC code: MMs02166511

Type: Ionized
Formula: C₂₀H₂₆N₃O₆-

SMILES:

O(CCOC)c1cc2c(ncnc2N2CCC(CC2)C(=O)[O-])cc1OCCOC

InChI:

InChI=1/C20H27N3O6/c1-26-7-9-28-17-11-15-16(12-18(17)29-10-8-27-2)21-13-22-19(15)23-5-3-14(4-6-23)20(24)25/h11-14H,3-10H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7169 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -3.32428	SlogP: 0.6465	Reactive groups: 0

Topological Properties
Globularity: 0.0674161	Sterimol/B1: 2.36365	Sterimol/B2: 2.42342	Sterimol/B3: 5.1454
Sterimol/B4: 11.0026	Sterimol/L: 17.6249

Surface and Volume Properties
Accessible surface: 693.53	Positive charged surface: 551.673	Negative charged surface: 138.309	Volume: 378.125
Hydrophobic surface: 510.538	Hydrophilic surface: 182.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 2	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: 0

search links for this molecule:

Parent related molecule:

MMs02166510
MAYBRIDGE-ZINC04324313