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MMsINC code: MMs00803718

Type: Ionized
Formula: C₁₉H₂₁N₂O₃+

SMILES:

O(C(=O)c1cc(NC(=O)C[NH+]2CCc3c(C2)cccc3)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.23 kcal/mol

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

Topological Properties
Globularity: 0.0614868	Sterimol/B1: 2.32391	Sterimol/B2: 3.04783	Sterimol/B3: 4.52102
Sterimol/B4: 7.65267	Sterimol/L: 17.6595

Surface and Volume Properties
Accessible surface: 606.528	Positive charged surface: 414.786	Negative charged surface: 191.742	Volume: 324.875
Hydrophobic surface: 507.174	Hydrophilic surface: 99.354

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

search links for this molecule:

Parent related molecule:

MMs00803717
CHEMBRIDGE-ZINC04856530