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MMsINC code: MMs01778937

Type: Ionized
Formula: C₂₀H₃₁N₂O₄+

SMILES:

O1CCC(CC1)(C(=O)NCCC[NH+]1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H30N2O4/c1-24-18-5-3-17(4-6-18)20(7-13-25-14-8-20)19(23)21-9-2-10-22-11-15-26-16-12-22/h3-6H,2,7-16H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1694 kcal/mol

Physical Properties
Molecular Weight: 363.478 g/mol	logS: -2.45375	SlogP: 0.1648	Reactive groups: 0

Topological Properties
Globularity: 0.112606	Sterimol/B1: 2.51146	Sterimol/B2: 3.86985	Sterimol/B3: 4.0271
Sterimol/B4: 10.617	Sterimol/L: 15.3866

Surface and Volume Properties
Accessible surface: 646.425	Positive charged surface: 546.636	Negative charged surface: 99.7888	Volume: 372.25
Hydrophobic surface: 563.872	Hydrophilic surface: 82.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs01778936
IBS-ZINC01853947