MMsINC Database Search


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MMsINC code: MMs00348901

Type: Ionized
Formula: C₂₀H₂₂N₃O₄+

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CC[NH2+]CCO)C1=O)c1ncccc1

InChI:

InChI=1/C20H21N3O4/c24-13-11-21-10-12-23-17(15-8-4-5-9-22-15)16(19(26)20(23)27)18(25)14-6-2-1-3-7-14/h1-9,17,21,24,26H,10-13H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1458 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -2.29739	SlogP: 0.3111	Reactive groups: 1

Topological Properties
Globularity: 0.174553	Sterimol/B1: 2.32976	Sterimol/B2: 2.89487	Sterimol/B3: 7.54548
Sterimol/B4: 8.88605	Sterimol/L: 16.6698

Surface and Volume Properties
Accessible surface: 638.607	Positive charged surface: 438.136	Negative charged surface: 200.472	Volume: 351.625
Hydrophobic surface: 450.951	Hydrophilic surface: 187.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00348893
ASINEX-ZINC04535180