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MMsINC code: MMs01385440

Type: Ionized
Formula: C₂₁H₂₃N₂O₄+

SMILES:

o1c(ccc1C(=O)NCC([NH+](C)C)c1occc1)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H22N2O4/c1-14(24)15-6-8-16(9-7-15)18-10-11-20(27-18)21(25)22-13-17(23(2)3)19-5-4-12-26-19/h4-12,17H,13H2,1-3H3,(H,22,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8526 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -5.383	SlogP: 2.4533	Reactive groups: 0

Topological Properties
Globularity: 0.0317851	Sterimol/B1: 3.59969	Sterimol/B2: 3.62129	Sterimol/B3: 4.02025
Sterimol/B4: 6.69784	Sterimol/L: 19.1333

Surface and Volume Properties
Accessible surface: 660.115	Positive charged surface: 423.745	Negative charged surface: 236.37	Volume: 363.75
Hydrophobic surface: 546.965	Hydrophilic surface: 113.15

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

search links for this molecule:

Parent related molecule:

MMs01385439
ENAMINE-ZINC03344731