MMsINC Database Search


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MMsINC code: MMs00573932

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

o1c(cc(C(OCC)=O)c1C)-c1cc(NC(=O)NCc2ccccc2)ccc1

InChI:

InChI=1/C22H22N2O4/c1-3-27-21(25)19-13-20(28-15(19)2)17-10-7-11-18(12-17)24-22(26)23-14-16-8-5-4-6-9-16/h4-13H,3,14H2,1-2H3,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4747 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -6.21225	SlogP: 5.01982	Reactive groups: 0

Topological Properties
Globularity: 0.0179242	Sterimol/B1: 3.29433	Sterimol/B2: 3.62873	Sterimol/B3: 5.597
Sterimol/B4: 5.91242	Sterimol/L: 22.7585

Surface and Volume Properties
Accessible surface: 711.501	Positive charged surface: 444.921	Negative charged surface: 266.58	Volume: 368.25
Hydrophobic surface: 580.481	Hydrophilic surface: 131.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.