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MMsINC code: MMs00233756

Type: Ionized
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O=C1NCC[NH+](Cc2c3c(ccc2)cccc3)C1CC(OCC)=O

InChI:

InChI=1/C19H22N2O3/c1-2-24-18(22)12-17-19(23)20-10-11-21(17)13-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,17H,2,10-13H2,1H3,(H,20,23)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9728 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.04853	SlogP: 0.9427	Reactive groups: 1

Topological Properties
Globularity: 0.0987732	Sterimol/B1: 3.45621	Sterimol/B2: 3.75084	Sterimol/B3: 3.94558
Sterimol/B4: 7.06078	Sterimol/L: 16.5452

Surface and Volume Properties
Accessible surface: 580.084	Positive charged surface: 387.526	Negative charged surface: 185.07	Volume: 327.375
Hydrophobic surface: 467.523	Hydrophilic surface: 112.561

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00233755
ASINEX-ZINC01236684