MMsINC Database Search


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MMsINC code: MMs00994229

Type: Ionized
Formula: C₂₂H₂₅N₂O₄+

SMILES:

o1c2c(c(C(=O)Nc3ccc(cc3)C)c1C)c(C[NH+]1CCOCC1)c(O)cc2

InChI:

InChI=1/C22H24N2O4/c1-14-3-5-16(6-4-14)23-22(26)20-15(2)28-19-8-7-18(25)17(21(19)20)13-24-9-11-27-12-10-24/h3-8,25H,9-13H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3325 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -5.3641	SlogP: 2.68904	Reactive groups: 0

Topological Properties
Globularity: 0.091995	Sterimol/B1: 3.09101	Sterimol/B2: 4.43378	Sterimol/B3: 5.55201
Sterimol/B4: 6.88559	Sterimol/L: 16.5537

Surface and Volume Properties
Accessible surface: 628.301	Positive charged surface: 432.814	Negative charged surface: 192.641	Volume: 370.5
Hydrophobic surface: 541.452	Hydrophilic surface: 86.849

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00994228
CHEMDIV-ZINC05182669