MMsINC Database Search


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MMsINC code: MMs02129743

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CC(C)C)c1ccc(cc1)\C(=N/O)\c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-13(2)12-20-16-10-8-15(9-11-16)17(18-19)14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0879 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.05404	SlogP: 3.948	Reactive groups: 0

Topological Properties
Globularity: 0.0348322	Sterimol/B1: 2.49267	Sterimol/B2: 3.70661	Sterimol/B3: 3.99962
Sterimol/B4: 5.39894	Sterimol/L: 15.9474

Surface and Volume Properties
Accessible surface: 542.651	Positive charged surface: 342.988	Negative charged surface: 199.663	Volume: 279.875
Hydrophobic surface: 430.86	Hydrophilic surface: 111.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.