MMsINC Database Search


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MMsINC code: MMs03955934

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C(/N1C=CC=CC1=O)\C(=O)N(CC)CC

InChI:

InChI=1/C19H22N2O3/c1-4-20(5-2)19(23)17(21-13-7-6-8-18(21)22)14-15-9-11-16(24-3)12-10-15/h6-14H,4-5H2,1-3H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.808 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.695	SlogP: 2.8166	Reactive groups: 0

Topological Properties
Globularity: 0.150371	Sterimol/B1: 2.50971	Sterimol/B2: 3.35547	Sterimol/B3: 5.97829
Sterimol/B4: 6.06139	Sterimol/L: 16.1699

Surface and Volume Properties
Accessible surface: 545.741	Positive charged surface: 346.264	Negative charged surface: 199.478	Volume: 324.875
Hydrophobic surface: 463.875	Hydrophilic surface: 81.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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.