MMsINC Database Search


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MMsINC code: MMs00656067

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20N2O4/c1-24-17-9-8-14(12-19(17)25-2)10-11-21-20(23)16-13-18(26-22-16)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.221 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.65559	SlogP: 3.33127	Reactive groups: 0

Topological Properties
Globularity: 0.0363753	Sterimol/B1: 2.17097	Sterimol/B2: 3.35012	Sterimol/B3: 4.21967
Sterimol/B4: 7.29342	Sterimol/L: 22.0689

Surface and Volume Properties
Accessible surface: 660.203	Positive charged surface: 431.645	Negative charged surface: 228.558	Volume: 337.5
Hydrophobic surface: 557.334	Hydrophilic surface: 102.869

Pharmacophoric Properties
Hydrogen bond donors: 1	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.