MMsINC Database Search


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MMsINC code: MMs01621199

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CCCC(=O)Nc1ccc(NC(=O)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O3/c1-14-5-11-18(12-6-14)24-13-3-4-19(23)21-17-9-7-16(8-10-17)20-15(2)22/h5-12H,3-4,13H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2658 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.19875	SlogP: 3.75112	Reactive groups: 0

Topological Properties
Globularity: 0.0143985	Sterimol/B1: 3.02311	Sterimol/B2: 3.38121	Sterimol/B3: 3.88796
Sterimol/B4: 4.39168	Sterimol/L: 22.7882

Surface and Volume Properties
Accessible surface: 649.285	Positive charged surface: 413.37	Negative charged surface: 235.915	Volume: 329.125
Hydrophobic surface: 545.394	Hydrophilic surface: 103.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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.