MMsINC Database Search


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MMsINC code: MMs01452089

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)N(Cc1ccccc1)C(C)C)=O

InChI:

InChI=1/C22H22N2O4/c1-15(2)24(13-16-8-4-3-5-9-16)21(26)14-28-22(27)18-12-20(25)23-19-11-7-6-10-17(18)19/h3-12,15H,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9984 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.12185	SlogP: 3.2689	Reactive groups: 0

Topological Properties
Globularity: 0.0609975	Sterimol/B1: 2.34911	Sterimol/B2: 3.61628	Sterimol/B3: 4.82221
Sterimol/B4: 7.34086	Sterimol/L: 16.2227

Surface and Volume Properties
Accessible surface: 620.351	Positive charged surface: 355.256	Negative charged surface: 265.095	Volume: 362.625
Hydrophobic surface: 454.414	Hydrophilic surface: 165.937

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.