MMsINC Database Search


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MMsINC code: MMs01895421

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C18H18N2O3/c1-13(14-5-3-2-4-6-14)12-19-20-18(21)15-7-8-16-17(11-15)23-10-9-22-16/h2-8,11-13H,9-10H2,1H3,(H,20,21)/b19-12+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.398 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.05099	SlogP: 2.9771	Reactive groups: 0

Topological Properties
Globularity: 0.0651469	Sterimol/B1: 2.31398	Sterimol/B2: 2.35631	Sterimol/B3: 5.52568
Sterimol/B4: 6.35832	Sterimol/L: 18.0454

Surface and Volume Properties
Accessible surface: 582.755	Positive charged surface: 370.501	Negative charged surface: 212.254	Volume: 299.75
Hydrophobic surface: 475.601	Hydrophilic surface: 107.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.