MMsINC Database Search


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MMsINC code: MMs02331872

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O1c2c(cccc2)C(NC(=O)c2ccccc2)CC1c1ccccc1

InChI:

InChI=1/C22H19NO2/c24-22(17-11-5-2-6-12-17)23-19-15-21(16-9-3-1-4-10-16)25-20-14-8-7-13-18(19)20/h1-14,19,21H,15H2,(H,23,24)/t19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6807 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.4678	SlogP: 4.8725	Reactive groups: 0

Topological Properties
Globularity: 0.0804609	Sterimol/B1: 3.16007	Sterimol/B2: 3.48068	Sterimol/B3: 3.71657
Sterimol/B4: 9.05924	Sterimol/L: 16.1279

Surface and Volume Properties
Accessible surface: 592.197	Positive charged surface: 320.386	Negative charged surface: 271.81	Volume: 328.625
Hydrophobic surface: 564.776	Hydrophilic surface: 27.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.