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MMsINC code: MMs02059197

Type: Ionized
Formula: C₁₇H₂₅N₂O₄+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)CCC)c1cc2OCOc2cc1

InChI:

InChI=1/C17H24N2O4/c1-2-3-17(20)18-11-14(19-6-8-21-9-7-19)13-4-5-15-16(10-13)23-12-22-15/h4-5,10,14H,2-3,6-9,11-12H2,1H3,(H,18,20)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9647 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -2.37544	SlogP: 0.3833	Reactive groups: 0

Topological Properties
Globularity: 0.097201	Sterimol/B1: 2.75696	Sterimol/B2: 3.4745	Sterimol/B3: 4.30579
Sterimol/B4: 8.61393	Sterimol/L: 15.4499

Surface and Volume Properties
Accessible surface: 576.423	Positive charged surface: 462.804	Negative charged surface: 113.62	Volume: 318.5
Hydrophobic surface: 434.541	Hydrophilic surface: 141.882

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

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:

MMs02059196
IFLAB-ZINC04568622