MMsINC Database Search


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MMsINC code: MMs00451486

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C19H22N2O4/c1-24-16-10-8-15(9-11-16)13-20-19(23)21-17(18(22)25-2)12-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9021 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.66015	SlogP: 2.54507	Reactive groups: 1

Topological Properties
Globularity: 0.0536848	Sterimol/B1: 2.76357	Sterimol/B2: 4.35147	Sterimol/B3: 5.98187
Sterimol/B4: 6.77029	Sterimol/L: 17.5736

Surface and Volume Properties
Accessible surface: 649.568	Positive charged surface: 441.02	Negative charged surface: 208.548	Volume: 336.125
Hydrophobic surface: 554.471	Hydrophilic surface: 95.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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.