MMsINC Database Search


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MMsINC code: MMs01725860

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

OC(=O)\C=C\c1nc(ccc1)/C(=C\CN1CCCC1)/c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0472 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.08886	SlogP: 3.83261	Reactive groups: 0

Topological Properties
Globularity: 0.0607103	Sterimol/B1: 2.04765	Sterimol/B2: 3.66313	Sterimol/B3: 3.741
Sterimol/B4: 11.4623	Sterimol/L: 16.9668

Surface and Volume Properties
Accessible surface: 645.054	Positive charged surface: 416.353	Negative charged surface: 228.701	Volume: 356.75
Hydrophobic surface: 516.127	Hydrophilic surface: 128.927

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.