MMsINC Database Search


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MMsINC code: MMs02354044

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(N(C(=O)C1CCC(O)(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-20(2,25)14-13-17-18(23)21(15-9-5-3-6-10-15)22(19(17)24)16-11-7-4-8-12-16/h3-12,17,25H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.877 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.24408	SlogP: 3.1487	Reactive groups: 0

Topological Properties
Globularity: 0.0995729	Sterimol/B1: 2.14532	Sterimol/B2: 5.40103	Sterimol/B3: 5.54574
Sterimol/B4: 6.05247	Sterimol/L: 15.3197

Surface and Volume Properties
Accessible surface: 592.349	Positive charged surface: 356.591	Negative charged surface: 235.758	Volume: 332.625
Hydrophobic surface: 459.594	Hydrophilic surface: 132.755

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

MMs02354045
NCID-ZINC01731172