MMsINC Database Search


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MMsINC code: MMs00376045

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C(=O)C)CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-15(23)26-13-12-21-20(25)18(14-16-8-4-2-5-9-16)22-19(24)17-10-6-3-7-11-17/h2-11,14H,12-13H2,1H3,(H,21,25)(H,22,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.45 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.45838	SlogP: 2.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0949705	Sterimol/B1: 2.47287	Sterimol/B2: 3.75408	Sterimol/B3: 5.91364
Sterimol/B4: 6.68062	Sterimol/L: 17.2193

Surface and Volume Properties
Accessible surface: 616.516	Positive charged surface: 374.609	Negative charged surface: 241.907	Volume: 340.5
Hydrophobic surface: 514.799	Hydrophilic surface: 101.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.