MMsINC Database Search


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MMsINC code: MMs00349395

Type: Tautomer
Formula: C₁₈H₂₄N₂O₄

SMILES:

O=C1/C(=C(/O)\C)/C(N(CCNCCO)C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C18H24N2O4/c1-3-13-4-6-14(7-5-13)16-15(12(2)22)17(23)18(24)20(16)10-8-19-9-11-21/h4-7,16,19,21-22H,3,8-11H2,1-2H3/b15-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1341 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -2.6556	SlogP: 1.21077	Reactive groups: 1

Topological Properties
Globularity: 0.14055	Sterimol/B1: 2.34039	Sterimol/B2: 4.10537	Sterimol/B3: 4.35119
Sterimol/B4: 10.4561	Sterimol/L: 14.5788

Surface and Volume Properties
Accessible surface: 609.853	Positive charged surface: 418.208	Negative charged surface: 191.645	Volume: 326.25
Hydrophobic surface: 397.069	Hydrophilic surface: 212.784

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:

MMs00349391
ASINEX-ZINC04535668