MMsINC Database Search


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MMsINC code: MMs00188981

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2cc(C)c(cc2nc1-c1ccc(NC(=O)\C=C\c2occc2)cc1)C

InChI:

InChI=1/C22H18N2O3/c1-14-12-19-20(13-15(14)2)27-22(24-19)16-5-7-17(8-6-16)23-21(25)10-9-18-4-3-11-26-18/h3-13H,1-2H3,(H,23,25)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2431 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.87577	SlogP: 5.35654	Reactive groups: 0

Topological Properties
Globularity: 0.00614195	Sterimol/B1: 2.48645	Sterimol/B2: 2.51533	Sterimol/B3: 2.84568
Sterimol/B4: 6.37766	Sterimol/L: 22.7322

Surface and Volume Properties
Accessible surface: 656.648	Positive charged surface: 358.429	Negative charged surface: 298.219	Volume: 345.5
Hydrophobic surface: 564.195	Hydrophilic surface: 92.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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.