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MMsINC code: MMs01172439

Type: Ionized
Formula: C₂₀H₃₂N₃O₄+

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCCOCC)\N(C)C1CC[NH+](CC1)C

InChI:

InChI=1/C20H31N3O4/c1-5-26-13-14-27-20(23(3)17-9-11-22(2)12-10-17)21-19(24)16-7-6-8-18(15-16)25-4/h6-8,15,17H,5,9-14H2,1-4H3/p+1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.826 kcal/mol

Physical Properties
Molecular Weight: 378.493 g/mol	logS: -2.93003	SlogP: 0.8534	Reactive groups: 0

Topological Properties
Globularity: 0.10867	Sterimol/B1: 2.99426	Sterimol/B2: 4.05981	Sterimol/B3: 4.86601
Sterimol/B4: 9.66122	Sterimol/L: 18.6191

Surface and Volume Properties
Accessible surface: 686.92	Positive charged surface: 567.062	Negative charged surface: 119.857	Volume: 390.875
Hydrophobic surface: 570.31	Hydrophilic surface: 116.61

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01172438
COMGENEX-ZINC04979277