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MMsINC code: MMs02059341

Type: Ionized
Formula: C₁₇H₂₅N₂O₄+

SMILES:

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

InChI:

InChI=1/C17H24N2O4/c1-12(2)17(20)18-10-14(19-5-7-21-8-6-19)13-3-4-15-16(9-13)23-11-22-15/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(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)=75.8866 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -2.06199	SlogP: 0.2392	Reactive groups: 0

Topological Properties
Globularity: 0.124105	Sterimol/B1: 2.43563	Sterimol/B2: 3.52373	Sterimol/B3: 4.28483
Sterimol/B4: 9.33329	Sterimol/L: 14.0573

Surface and Volume Properties
Accessible surface: 551.987	Positive charged surface: 434.756	Negative charged surface: 117.231	Volume: 319.75
Hydrophobic surface: 403.37	Hydrophilic surface: 148.617

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:

MMs02059340
IFLAB-ZINC04568746