MMsINC Database Search


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MMsINC code: MMs00162605

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C20H20N2O4/c1-2-13-7-9-14(10-8-13)17(23)11-20(26)15-5-3-4-6-16(15)22(19(20)25)12-18(21)24/h3-10,26H,2,11-12H2,1H3,(H2,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3633 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.64971	SlogP: 1.85297	Reactive groups: 0

Topological Properties
Globularity: 0.105101	Sterimol/B1: 2.34939	Sterimol/B2: 4.90741	Sterimol/B3: 5.71902
Sterimol/B4: 6.50225	Sterimol/L: 16.2793

Surface and Volume Properties
Accessible surface: 602.928	Positive charged surface: 366.956	Negative charged surface: 235.972	Volume: 329.875
Hydrophobic surface: 402.222	Hydrophilic surface: 200.706

Pharmacophoric Properties
Hydrogen bond donors: 2	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.