MMsINC Database Search


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MMsINC code: MMs00168885

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC(=O)N)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.871 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.74392	SlogP: 2.97972	Reactive groups: 0

Topological Properties
Globularity: 0.0660176	Sterimol/B1: 2.53023	Sterimol/B2: 2.61498	Sterimol/B3: 4.80809
Sterimol/B4: 12.6326	Sterimol/L: 15.376

Surface and Volume Properties
Accessible surface: 637.285	Positive charged surface: 386.093	Negative charged surface: 246.511	Volume: 338
Hydrophobic surface: 456.07	Hydrophilic surface: 181.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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.