MMsINC Database Search


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MMsINC code: MMs02108706

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N=C(N=C(O)C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-3-26-20(24)16-17(13-9-11-15(25-2)12-10-13)21-18(22-19(16)23)14-7-5-4-6-8-14/h4-12,16-17H,3H2,1-2H3,(H,21,22,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9498 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.39011	SlogP: 3.428	Reactive groups: 0

Topological Properties
Globularity: 0.183657	Sterimol/B1: 2.5152	Sterimol/B2: 3.38824	Sterimol/B3: 6.80136
Sterimol/B4: 7.35922	Sterimol/L: 15.3495

Surface and Volume Properties
Accessible surface: 601.166	Positive charged surface: 392.462	Negative charged surface: 208.704	Volume: 334.875
Hydrophobic surface: 474.169	Hydrophilic surface: 126.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.