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MMsINC code: MMs02327356

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

OCc1c([O-])c([nH+]cc1C[NH+]1CCCCCC1)C

InChI:

InChI=1/C14H22N2O2/c1-11-14(18)13(10-17)12(8-15-11)9-16-6-4-2-3-5-7-16/h8,17-18H,2-7,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.741 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -0.88824	SlogP: 0.93692	Reactive groups: 0

Topological Properties
Globularity: 0.160639	Sterimol/B1: 3.2462	Sterimol/B2: 3.62169	Sterimol/B3: 4.65102
Sterimol/B4: 4.69447	Sterimol/L: 13.6716

Surface and Volume Properties
Accessible surface: 468.534	Positive charged surface: 374.915	Negative charged surface: 93.6189	Volume: 261.75
Hydrophobic surface: 361.974	Hydrophilic surface: 106.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02327355
NCID-ZINC01696624