MMsINC Database Search


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MMsINC code: MMs01448981

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC(C(=O)N)C)=O

InChI:

InChI=1/C20H18N2O4/c1-12(19(21)23)26-20(24)16-11-18(13-7-9-14(25-2)10-8-13)22-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H2,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.315 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.40648	SlogP: 2.941	Reactive groups: 0

Topological Properties
Globularity: 0.0320794	Sterimol/B1: 2.05769	Sterimol/B2: 3.87015	Sterimol/B3: 4.44765
Sterimol/B4: 10.0864	Sterimol/L: 15.482

Surface and Volume Properties
Accessible surface: 611.02	Positive charged surface: 371.391	Negative charged surface: 229.125	Volume: 327.25
Hydrophobic surface: 437.455	Hydrophilic surface: 173.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.