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MMsINC code: MMs03185311

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

OCc1c2c(n(c1)CC(O)C[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C17H24N2O2/c20-13-14-10-19(17-7-3-2-6-16(14)17)12-15(21)11-18-8-4-1-5-9-18/h2-3,6-7,10,15,20-21H,1,4-5,8-9,11-13H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6241 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -1.76492	SlogP: 1.0961	Reactive groups: 0

Topological Properties
Globularity: 0.100106	Sterimol/B1: 2.68341	Sterimol/B2: 3.20478	Sterimol/B3: 5.12352
Sterimol/B4: 7.71943	Sterimol/L: 14.5932

Surface and Volume Properties
Accessible surface: 559.255	Positive charged surface: 417.82	Negative charged surface: 135.299	Volume: 304.125
Hydrophobic surface: 450.89	Hydrophilic surface: 108.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03185310
PUBCHEM-ZINC04934587