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MMsINC code: MMs02483474

Type: Ionized
Formula: C₂₀H₃₄N₃O₆+

SMILES:

O(C)c1c(cccc1OC)CC[NH+](CCOC(=O)NCC)CCOC(=O)NCC

InChI:

InChI=1/C20H33N3O6/c1-5-21-19(24)28-14-12-23(13-15-29-20(25)22-6-2)11-10-16-8-7-9-17(26-3)18(16)27-4/h7-9H,5-6,10-15H2,1-4H3,(H,21,24)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0074 kcal/mol

Physical Properties
Molecular Weight: 412.507 g/mol	logS: -2.54737	SlogP: 0.62337	Reactive groups: 0

Topological Properties
Globularity: 0.0752325	Sterimol/B1: 3.25274	Sterimol/B2: 3.89454	Sterimol/B3: 5.07348
Sterimol/B4: 9.1827	Sterimol/L: 17.8427

Surface and Volume Properties
Accessible surface: 700.044	Positive charged surface: 557.446	Negative charged surface: 142.598	Volume: 417.375
Hydrophobic surface: 549.372	Hydrophilic surface: 150.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02483473
NCID-ZINC05650411