MMsINC Database Search


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MMsINC code: MMs00733675

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCC(=O)Nc1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-22-14-9-8-12(10-15(14)23-2)17(21)18-11-16(20)19-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.696 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.6282	SlogP: 2.0723	Reactive groups: 0

Topological Properties
Globularity: 0.012243	Sterimol/B1: 1.969	Sterimol/B2: 2.53748	Sterimol/B3: 2.95474
Sterimol/B4: 7.5564	Sterimol/L: 17.9956

Surface and Volume Properties
Accessible surface: 587.137	Positive charged surface: 402.061	Negative charged surface: 185.076	Volume: 298
Hydrophobic surface: 478.279	Hydrophilic surface: 108.858

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.