MMsINC Database Search


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MMsINC code: MMs00568751

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

o1c2cc(NC(=O)C3C(C)(C)C3C=C(C)C)ccc2c2c1cccc2

InChI:

InChI=1/C22H23NO2/c1-13(2)11-17-20(22(17,3)4)21(24)23-14-9-10-16-15-7-5-6-8-18(15)25-19(16)12-14/h5-12,17,20H,1-4H3,(H,23,24)/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7653 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -7.55692	SlogP: 5.7629	Reactive groups: 0

Topological Properties
Globularity: 0.0461757	Sterimol/B1: 3.09615	Sterimol/B2: 3.36684	Sterimol/B3: 3.92277
Sterimol/B4: 6.85895	Sterimol/L: 17.124

Surface and Volume Properties
Accessible surface: 611.202	Positive charged surface: 364.498	Negative charged surface: 234.205	Volume: 342.875
Hydrophobic surface: 565.391	Hydrophilic surface: 45.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.