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MMsINC code: MMs00841169

Type: Ionized
Formula: C₁₇H₂₉N₂O₄+

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C17H28N2O4/c1-6-21-14-11-13(17(20)18-9-10-19(4)5)12-15(22-7-2)16(14)23-8-3/h11-12H,6-10H2,1-5H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5305 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -2.53728	SlogP: 0.757	Reactive groups: 0

Topological Properties
Globularity: 0.0496441	Sterimol/B1: 2.54001	Sterimol/B2: 2.77203	Sterimol/B3: 4.15849
Sterimol/B4: 11.6691	Sterimol/L: 17.3775

Surface and Volume Properties
Accessible surface: 663.631	Positive charged surface: 547.187	Negative charged surface: 116.444	Volume: 342
Hydrophobic surface: 487.385	Hydrophilic surface: 176.246

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

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Parent related molecule:

MMs00841168
CHEMDIV-ZINC00213525