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MMsINC code: MMs02465750

Type: Ionized
Formula: C₂₀H₂₃N₂O₄+

SMILES:

O1c2c(C(=O)c3cc(O)ccc13)c(NCC[NH+]1CCCC1)ccc2CO

InChI:

InChI=1/C20H22N2O4/c23-12-13-3-5-16(21-7-10-22-8-1-2-9-22)18-19(25)15-11-14(24)4-6-17(15)26-20(13)18/h3-6,11,21,23-24H,1-2,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5591 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -3.63805	SlogP: 1.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0234653	Sterimol/B1: 3.15465	Sterimol/B2: 3.48203	Sterimol/B3: 4.00453
Sterimol/B4: 9.18327	Sterimol/L: 17.2513

Surface and Volume Properties
Accessible surface: 616.443	Positive charged surface: 458.734	Negative charged surface: 157.709	Volume: 339.125
Hydrophobic surface: 450.984	Hydrophilic surface: 165.459

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02465749
NCID-ZINC05487767