MMsINC Database Search


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

MMsINC code: MMs00760389

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)CCC

InChI:

InChI=1/C16H16N2O3/c1-2-11-21-16(20)13-3-5-14(6-4-13)18-15(19)12-7-9-17-10-8-12/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9107 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.00744	SlogP: 2.9007	Reactive groups: 0

Topological Properties
Globularity: 0.0124777	Sterimol/B1: 2.55387	Sterimol/B2: 2.87851	Sterimol/B3: 3.51977
Sterimol/B4: 4.31305	Sterimol/L: 19.1939

Surface and Volume Properties
Accessible surface: 543.92	Positive charged surface: 365.216	Negative charged surface: 178.704	Volume: 274.625
Hydrophobic surface: 430.709	Hydrophilic surface: 113.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.