MMsINC Database Search


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MMsINC code: MMs01899662

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N\N=C(\CC)/c1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-2-15(13-6-4-3-5-7-13)19-20-18(21)14-8-9-16-17(12-14)23-11-10-22-16/h3-9,12H,2,10-11H2,1H3,(H,20,21)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.018 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.29568	SlogP: 3.0019	Reactive groups: 0

Topological Properties
Globularity: 0.0163826	Sterimol/B1: 2.06727	Sterimol/B2: 2.55511	Sterimol/B3: 3.94326
Sterimol/B4: 7.09093	Sterimol/L: 18.5412

Surface and Volume Properties
Accessible surface: 579.308	Positive charged surface: 356.352	Negative charged surface: 222.956	Volume: 299.5
Hydrophobic surface: 484.865	Hydrophilic surface: 94.443

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.