MMsINC Database Search


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MMsINC code: MMs00197488

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1ccc(NC(=O)COc3ccc(OC)cc3)cc1)cccc2

InChI:

InChI=1/C22H18N2O4/c1-26-17-10-12-18(13-11-17)27-14-21(25)23-16-8-6-15(7-9-16)22-24-19-4-2-3-5-20(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)=113.334 kcal/mol

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

Topological Properties
Globularity: 0.00653448	Sterimol/B1: 2.49451	Sterimol/B2: 3.14193	Sterimol/B3: 3.85911
Sterimol/B4: 4.79564	Sterimol/L: 24.2454

Surface and Volume Properties
Accessible surface: 668.956	Positive charged surface: 417.335	Negative charged surface: 251.621	Volume: 352.75
Hydrophobic surface: 567.568	Hydrophilic surface: 101.388

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.