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MMsINC code: MMs01319943

Type: Neutral
Formula: C₁₉H₂₁N₂O₃+

SMILES:

O1CCOc2c1cc(NC(=O)C[NH+]1CCc3c(C1)cccc3)cc2

InChI:

InChI=1/C19H20N2O3/c22-19(13-21-8-7-14-3-1-2-4-15(14)12-21)20-16-5-6-17-18(11-16)24-10-9-23-17/h1-6,11H,7-10,12-13H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.108 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.66184	SlogP: 1.30387	Reactive groups: 0

Topological Properties
Globularity: 0.0294465	Sterimol/B1: 3.12508	Sterimol/B2: 3.23557	Sterimol/B3: 3.49188
Sterimol/B4: 4.52168	Sterimol/L: 19.5882

Surface and Volume Properties
Accessible surface: 590.957	Positive charged surface: 415.353	Negative charged surface: 175.604	Volume: 318.75
Hydrophobic surface: 512.698	Hydrophilic surface: 78.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01319944
ENAMINE-ZINC03232685