MMsINC Database Search


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MMsINC code: MMs00356059

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc(O)cc1

InChI:

InChI=1/C20H20N2O4/c23-17-8-6-15(7-9-17)14-18(20(25)22-10-12-26-13-11-22)21-19(24)16-4-2-1-3-5-16/h1-9,14,23H,10-13H2,(H,21,24)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.65 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.86639	SlogP: 2.0219	Reactive groups: 0

Topological Properties
Globularity: 0.152745	Sterimol/B1: 2.61172	Sterimol/B2: 3.68315	Sterimol/B3: 4.87795
Sterimol/B4: 10.9716	Sterimol/L: 14.4862

Surface and Volume Properties
Accessible surface: 602.795	Positive charged surface: 384.363	Negative charged surface: 218.432	Volume: 333.625
Hydrophobic surface: 489.647	Hydrophilic surface: 113.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.