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MMsINC code: MMs00807293

Type: Ionized
Formula: C₁₉H₂₁N₂O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)C[NH+]1CCc2c(C1)cccc2)C

InChI:

InChI=1/C19H20N2O3/c1-24-19(23)16-8-4-5-9-17(16)20-18(22)13-21-11-10-14-6-2-3-7-15(14)12-21/h2-9H,10-13H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3512 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.79397	SlogP: 1.31927	Reactive groups: 0

Topological Properties
Globularity: 0.0668512	Sterimol/B1: 2.16793	Sterimol/B2: 2.92669	Sterimol/B3: 4.82043
Sterimol/B4: 8.24037	Sterimol/L: 17.6776

Surface and Volume Properties
Accessible surface: 603.58	Positive charged surface: 414.076	Negative charged surface: 189.505	Volume: 321.25
Hydrophobic surface: 526.279	Hydrophilic surface: 77.301

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:

MMs00807292
CHEMBRIDGE-ZINC04869888