MMsINC Database Search


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MMsINC code: MMs00791355

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)\C=C(/C(=O)NC(C)(C)C)\c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-20(2,3)21-19(22)18(16-8-6-5-7-9-16)14-15-10-12-17(23-4)13-11-15/h5-14H,1-4H3,(H,21,22)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7234 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.84633	SlogP: 4.1505	Reactive groups: 0

Topological Properties
Globularity: 0.074691	Sterimol/B1: 2.28832	Sterimol/B2: 3.06227	Sterimol/B3: 5.13847
Sterimol/B4: 7.16852	Sterimol/L: 16.9924

Surface and Volume Properties
Accessible surface: 575.699	Positive charged surface: 388.284	Negative charged surface: 187.415	Volume: 323.875
Hydrophobic surface: 494.539	Hydrophilic surface: 81.16

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.