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MMsINC code: MMs00991565

Type: Ionized
Formula: C₁₉H₂₆N₃O₂+

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C19H25N3O2/c1-3-21(4-2)14-12-20-18(23)15-22-13-8-11-17(22)19(24)16-9-6-5-7-10-16/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5934 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -2.64833	SlogP: 1.0264	Reactive groups: 0

Topological Properties
Globularity: 0.114386	Sterimol/B1: 2.22887	Sterimol/B2: 5.30774	Sterimol/B3: 5.99855
Sterimol/B4: 6.10769	Sterimol/L: 15.3231

Surface and Volume Properties
Accessible surface: 636.54	Positive charged surface: 418.443	Negative charged surface: 218.096	Volume: 345.125
Hydrophobic surface: 512.557	Hydrophilic surface: 123.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00991564
CHEMDIV-ZINC05142196