MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01494563

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)NCc1ccccc1OC)c1ccccc1C(=O)N

InChI:

InChI=1/C17H18N2O4/c1-22-14-8-4-2-6-12(14)10-19-16(20)11-23-15-9-5-3-7-13(15)17(18)21/h2-9H,10-11H2,1H3,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0538 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.67823	SlogP: 1.7557	Reactive groups: 0

Topological Properties
Globularity: 0.0846334	Sterimol/B1: 2.37904	Sterimol/B2: 3.31586	Sterimol/B3: 5.61729
Sterimol/B4: 6.71316	Sterimol/L: 16.8954

Surface and Volume Properties
Accessible surface: 587.036	Positive charged surface: 394.555	Negative charged surface: 192.48	Volume: 299.25
Hydrophobic surface: 434.927	Hydrophilic surface: 152.109

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.