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PUBCHEM-ZINC01845366

MMsINC code: MMs02823729

Type: Ionized
Formula: C₂₂H₂₉N₂O₄+

SMILES:

O(CC(O)C[NH+]1CCC(O)(CC1)c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H28N2O4/c1-17(25)23-19-7-9-21(10-8-19)28-16-20(26)15-24-13-11-22(27,12-14-24)18-5-3-2-4-6-18/h2-10,20,26-27H,11-16H2,1H3,(H,23,25)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9006 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -3.43341	SlogP: 1.2627	Reactive groups: 0

Topological Properties
Globularity: 0.031981	Sterimol/B1: 3.4359	Sterimol/B2: 3.83836	Sterimol/B3: 3.89365
Sterimol/B4: 4.66688	Sterimol/L: 23.6803

Surface and Volume Properties
Accessible surface: 701.612	Positive charged surface: 480.248	Negative charged surface: 221.364	Volume: 385.375
Hydrophobic surface: 567.311	Hydrophilic surface: 134.301

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02823728
PUBCHEM-ZINC01845366