MMsINC Database Search


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MMsINC code: MMs01077948

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)c1cc(C)c(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C20H22N2O4/c1-12(2)10-18(23)21-16-9-8-14(11-13(16)3)19(24)22-17-7-5-4-6-15(17)20(25)26/h4-9,11-12H,10H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4698 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.9264	SlogP: 3.93012	Reactive groups: 0

Topological Properties
Globularity: 0.018718	Sterimol/B1: 2.0706	Sterimol/B2: 2.2751	Sterimol/B3: 3.77625
Sterimol/B4: 9.34244	Sterimol/L: 19.2603

Surface and Volume Properties
Accessible surface: 629.737	Positive charged surface: 391.401	Negative charged surface: 238.336	Volume: 340.875
Hydrophobic surface: 444.538	Hydrophilic surface: 185.199

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01077949
CHEMSTAR-ZINC01216993