MMsINC Database Search


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MMsINC code: MMs01391768

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(=O)NCCCOC)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1007 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.92223	SlogP: 2.4704	Reactive groups: 0

Topological Properties
Globularity: 0.00794087	Sterimol/B1: 2.57699	Sterimol/B2: 2.75839	Sterimol/B3: 3.38749
Sterimol/B4: 6.12883	Sterimol/L: 23.9978

Surface and Volume Properties
Accessible surface: 670.258	Positive charged surface: 448.103	Negative charged surface: 222.155	Volume: 337.625
Hydrophobic surface: 562.799	Hydrophilic surface: 107.459

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.