MMsINC Database Search


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MMsINC code: MMs01627209

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)Nc1cc(ccc1C)C(OC)=O

InChI:

InChI=1/C20H20N2O4/c1-13-5-6-15(20(25)26-2)12-17(13)21-19(24)14-7-9-16(10-8-14)22-11-3-4-18(22)23/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.062 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.2257	SlogP: 3.16072	Reactive groups: 0

Topological Properties
Globularity: 0.015184	Sterimol/B1: 2.17846	Sterimol/B2: 2.70216	Sterimol/B3: 3.27331
Sterimol/B4: 8.38294	Sterimol/L: 19.6043

Surface and Volume Properties
Accessible surface: 622.887	Positive charged surface: 404.577	Negative charged surface: 218.311	Volume: 332.75
Hydrophobic surface: 516.595	Hydrophilic surface: 106.292

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.