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MMsINC code: MMs00243107

Type: Ionized
Formula: C₂₁H₂₁N₂O₄+

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)C[NH+]3CCOCC3)C1=O)cccc2

InChI:

InChI=1/C21H20N2O4/c24-20(18-13-16-3-1-2-4-19(16)27-21(18)25)22-17-7-5-15(6-8-17)14-23-9-11-26-12-10-23/h1-8,13H,9-12,14H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2424 kcal/mol

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -4.91556	SlogP: 1.3092	Reactive groups: 0

Topological Properties
Globularity: 0.0349047	Sterimol/B1: 2.9159	Sterimol/B2: 4.06255	Sterimol/B3: 4.1198
Sterimol/B4: 5.31465	Sterimol/L: 21.0749

Surface and Volume Properties
Accessible surface: 625.249	Positive charged surface: 419.232	Negative charged surface: 206.018	Volume: 350
Hydrophobic surface: 500.9	Hydrophilic surface: 124.349

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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Parent related molecule:

MMs00243106
ASINEX-ZINC01351592