MMsINC Database Search


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MMsINC code: MMs00070420

Type: Tautomer
Formula: C₁₉H₂₄N₂O₄

SMILES:

O1CCN(CC1)CCCN1C(\C(=C(/O)\C)\C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C19H24N2O4/c1-14(22)16-17(15-6-3-2-4-7-15)21(19(24)18(16)23)9-5-8-20-10-12-25-13-11-20/h2-4,6-7,17,22H,5,8-13H2,1H3/b16-14-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.205 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.4932	SlogP: 1.7888	Reactive groups: 1

Topological Properties
Globularity: 0.154872	Sterimol/B1: 2.41491	Sterimol/B2: 3.84414	Sterimol/B3: 6.64127
Sterimol/B4: 6.90358	Sterimol/L: 15.2744

Surface and Volume Properties
Accessible surface: 597.393	Positive charged surface: 408.419	Negative charged surface: 188.975	Volume: 334
Hydrophobic surface: 468.846	Hydrophilic surface: 128.547

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00070418
ASINEX-ZINC00077685