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ASINEX-ZINC00717086

MMsINC code: MMs00153022

Type: Ionized
Formula: C₂₂H₂₅N₂O₃+

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CCC[NH+](C)C)C1=O)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-23(2)14-9-15-24-19(16-10-5-3-6-11-16)18(21(26)22(24)27)20(25)17-12-7-4-8-13-17/h3-8,10-13,19,25H,9,14-15H2,1-2H3/p+1/b20-18-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9811 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -3.93787	SlogP: 1.7384	Reactive groups: 1

Topological Properties
Globularity: 0.231084	Sterimol/B1: 3.97817	Sterimol/B2: 4.45098	Sterimol/B3: 5.87257
Sterimol/B4: 7.13264	Sterimol/L: 15.1808

Surface and Volume Properties
Accessible surface: 628.346	Positive charged surface: 442.801	Negative charged surface: 185.545	Volume: 374.875
Hydrophobic surface: 450.117	Hydrophilic surface: 178.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00153015
ASINEX-ZINC00717086