MMsINC Database Search


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MMsINC code: MMs00590759

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C22H23NO2/c1-22(2,3)21(25)23-20(16-10-5-4-6-11-16)19-17-12-8-7-9-15(17)13-14-18(19)24/h4-14,20,24H,1-3H3,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1332 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.42751	SlogP: 4.8926	Reactive groups: 0

Topological Properties
Globularity: 0.268694	Sterimol/B1: 3.17718	Sterimol/B2: 3.44137	Sterimol/B3: 6.64783
Sterimol/B4: 8.27434	Sterimol/L: 14.1045

Surface and Volume Properties
Accessible surface: 580.064	Positive charged surface: 326.516	Negative charged surface: 244.707	Volume: 342.75
Hydrophobic surface: 487.147	Hydrophilic surface: 92.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.