MMsINC Database Search


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MMsINC code: MMs02874421

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(=O)NC(CNC(=O)COc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H22N2O4/c1-15(21-19(23)14-25-17-10-6-3-7-11-17)12-20-18(22)13-24-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4695 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.95233	SlogP: 1.7653	Reactive groups: 0

Topological Properties
Globularity: 0.0361554	Sterimol/B1: 2.34387	Sterimol/B2: 3.56735	Sterimol/B3: 3.57832
Sterimol/B4: 10.0629	Sterimol/L: 19.1836

Surface and Volume Properties
Accessible surface: 668.176	Positive charged surface: 410.913	Negative charged surface: 257.264	Volume: 336.25
Hydrophobic surface: 543.87	Hydrophilic surface: 124.306

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