MMsINC Database Search


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MMsINC code: MMs00807154

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(CC=C)c1cc(ccc1)C(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C22H19NO2/c1-2-15-25-19-12-8-11-18(16-19)22(24)23-21-14-7-6-13-20(21)17-9-4-3-5-10-17/h2-14,16H,1,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.936 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -6.32786	SlogP: 5.1707	Reactive groups: 0

Topological Properties
Globularity: 0.0271434	Sterimol/B1: 2.69083	Sterimol/B2: 3.53837	Sterimol/B3: 5.73815
Sterimol/B4: 6.3498	Sterimol/L: 17.8516

Surface and Volume Properties
Accessible surface: 611.759	Positive charged surface: 336.363	Negative charged surface: 271.684	Volume: 336.375
Hydrophobic surface: 516.459	Hydrophilic surface: 95.3

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.