MMsINC Database Search


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MMsINC code: MMs00971484

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1nc(cc1-c1ccc(OC)cc1)CCCC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H24N2O3/c1-3-16-7-11-18(12-8-16)23-22(25)6-4-5-19-15-21(27-24-19)17-9-13-20(26-2)14-10-17/h7-15H,3-6H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7929 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.734	SlogP: 4.87394	Reactive groups: 0

Topological Properties
Globularity: 0.0284262	Sterimol/B1: 2.95553	Sterimol/B2: 3.73659	Sterimol/B3: 4.0693
Sterimol/B4: 5.32695	Sterimol/L: 24.4566

Surface and Volume Properties
Accessible surface: 697.06	Positive charged surface: 460.773	Negative charged surface: 236.287	Volume: 363.5
Hydrophobic surface: 597.208	Hydrophilic surface: 99.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.