MMsINC Database Search


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

MMsINC code: MMs02592269

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1ccc(NCC(=O)Nc2ccccc2)cc1)C

InChI:

InChI=1/C16H16N2O3/c1-21-16(20)12-7-9-13(10-8-12)17-11-15(19)18-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7629 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.5595	SlogP: 2.5238	Reactive groups: 0

Topological Properties
Globularity: 0.00913348	Sterimol/B1: 2.53263	Sterimol/B2: 2.7088	Sterimol/B3: 2.88623
Sterimol/B4: 5.24375	Sterimol/L: 19.3761

Surface and Volume Properties
Accessible surface: 548.094	Positive charged surface: 352.073	Negative charged surface: 196.022	Volume: 276.125
Hydrophobic surface: 445.592	Hydrophilic surface: 102.502

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