MMsINC Database Search


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MMsINC code: MMs00230342

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(OC)cc3)ccc1)cccc2

InChI:

InChI=1/C22H18N2O4/c1-26-17-9-11-18(12-10-17)27-14-21(25)23-16-6-4-5-15(13-16)22-24-19-7-2-3-8-20(19)28-22/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.401 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.79774	SlogP: 4.5209	Reactive groups: 0

Topological Properties
Globularity: 0.0120625	Sterimol/B1: 2.50146	Sterimol/B2: 3.75851	Sterimol/B3: 5.18152
Sterimol/B4: 7.30494	Sterimol/L: 21.3224

Surface and Volume Properties
Accessible surface: 669.856	Positive charged surface: 420.196	Negative charged surface: 249.659	Volume: 353.375
Hydrophobic surface: 566.029	Hydrophilic surface: 103.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.