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MMsINC code: MMs03294013

Type: Ionized
Formula: C₁₈H₃₁N₂O₄+

SMILES:

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

InChI:

InChI=1/C18H30N2O4/c1-2-3-15-24-17-8-5-4-7-16(17)18(23)19-9-6-10-20(11-13-21)12-14-22/h4-5,7-8,21-22H,2-3,6,9-15H2,1H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3985 kcal/mol

Physical Properties
Molecular Weight: 339.456 g/mol	logS: -2.29578	SlogP: -0.1451	Reactive groups: 0

Topological Properties
Globularity: 0.0809872	Sterimol/B1: 2.2931	Sterimol/B2: 4.02031	Sterimol/B3: 4.50987
Sterimol/B4: 11.4493	Sterimol/L: 15.0618

Surface and Volume Properties
Accessible surface: 668.083	Positive charged surface: 529.922	Negative charged surface: 138.162	Volume: 355.125
Hydrophobic surface: 518.311	Hydrophilic surface: 149.772

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:

MMs03294012
PUBCHEM-ZINC05514419