MMsINC Database Search


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MMsINC code: MMs00337763

Type: Tautomer
Formula: C₁₇H₂₂N₂O₄

SMILES:

O=C1/C(=C(\O)/C)/C(N(CCCNCCO)C1=O)c1ccccc1

InChI:

InChI=1/C17H22N2O4/c1-12(21)14-15(13-6-3-2-4-7-13)19(17(23)16(14)22)10-5-8-18-9-11-20/h2-4,6-7,15,18,20-21H,5,8-11H2,1H3/b14-12+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6072 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -1.86823	SlogP: 1.0385	Reactive groups: 1

Topological Properties
Globularity: 0.0903301	Sterimol/B1: 2.73088	Sterimol/B2: 4.41286	Sterimol/B3: 4.7555
Sterimol/B4: 6.09894	Sterimol/L: 16.4111

Surface and Volume Properties
Accessible surface: 562.953	Positive charged surface: 375.67	Negative charged surface: 187.283	Volume: 306.75
Hydrophobic surface: 396.739	Hydrophilic surface: 166.214

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

MMs00337760
ASINEX-ZINC04453670