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MMsINC code: MMs03334934

Type: Ionized
Formula: C₁₇H₂₉N₂O₄+

SMILES:

O(CCC)c1ccccc1C(=O)NCCC[NH+](CCO)CCO

InChI:

InChI=1/C17H28N2O4/c1-2-14-23-16-7-4-3-6-15(16)17(22)18-8-5-9-19(10-12-20)11-13-21/h3-4,6-7,20-21H,2,5,8-14H2,1H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6521 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -1.78056	SlogP: -0.5352	Reactive groups: 0

Topological Properties
Globularity: 0.0763347	Sterimol/B1: 2.42512	Sterimol/B2: 4.09	Sterimol/B3: 4.34953
Sterimol/B4: 10.082	Sterimol/L: 15.3277

Surface and Volume Properties
Accessible surface: 640.499	Positive charged surface: 503.788	Negative charged surface: 136.711	Volume: 336.875
Hydrophobic surface: 492.301	Hydrophilic surface: 148.198

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03334933
PUBCHEM-ZINC05648358