MMsINC Database Search


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MMsINC code: MMs01026797

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1CCN(c2c1cccc2)C(=O)CCC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H20N2O4/c1-14(23)15-6-8-16(9-7-15)21-19(24)10-11-20(25)22-12-13-26-18-5-3-2-4-17(18)22/h2-9H,10-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.788 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.75274	SlogP: 3.0335	Reactive groups: 0

Topological Properties
Globularity: 0.0119878	Sterimol/B1: 2.71656	Sterimol/B2: 3.25438	Sterimol/B3: 4.68087
Sterimol/B4: 5.0154	Sterimol/L: 20.8683

Surface and Volume Properties
Accessible surface: 614.417	Positive charged surface: 392.732	Negative charged surface: 221.685	Volume: 331.375
Hydrophobic surface: 499.455	Hydrophilic surface: 114.962

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.