MMsINC Database Search


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MMsINC code: MMs00061065

Type: Tautomer
Formula: C₁₉H₂₄N₂O₄

SMILES:

O1CCN(CC1)CCN1C(\C(=C(/O)\C)\C(=O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O4/c1-13-3-5-15(6-4-13)17-16(14(2)22)18(23)19(24)21(17)8-7-20-9-11-25-12-10-20/h3-6,17,22H,7-12H2,1-2H3/b16-14-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.828 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.76535	SlogP: 1.70712	Reactive groups: 1

Topological Properties
Globularity: 0.131246	Sterimol/B1: 2.238	Sterimol/B2: 3.90253	Sterimol/B3: 4.48942
Sterimol/B4: 9.70965	Sterimol/L: 14.4594

Surface and Volume Properties
Accessible surface: 592.917	Positive charged surface: 410.427	Negative charged surface: 182.49	Volume: 337.125
Hydrophobic surface: 457.216	Hydrophilic surface: 135.701

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:

MMs00061062
ASINEX-ZINC00034869