MMsINC Database Search


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MMsINC code: MMs00634959

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(C(CC)C(=O)N(Cc1ccccc1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-2-20(26-19-13-7-4-8-14-19)22(25)24(21-15-9-10-16-23-21)17-18-11-5-3-6-12-18/h3-16,20H,2,17H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.288 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.6757	SlogP: 4.7388	Reactive groups: 0

Topological Properties
Globularity: 0.161548	Sterimol/B1: 2.47934	Sterimol/B2: 3.6785	Sterimol/B3: 6.41762
Sterimol/B4: 7.74827	Sterimol/L: 15.5416

Surface and Volume Properties
Accessible surface: 589.807	Positive charged surface: 348.866	Negative charged surface: 240.941	Volume: 346.625
Hydrophobic surface: 531.345	Hydrophilic surface: 58.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.