MMsINC Database Search


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

MMsINC code: MMs03588223

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(CCC)c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N2O/c1-2-11-19-13-9-7-12(8-10-13)16-17-14-5-3-4-6-15(14)18-16/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6991 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -5.0696	SlogP: 4.0187	Reactive groups: 0

Topological Properties
Globularity: 0.00639347	Sterimol/B1: 2.37508	Sterimol/B2: 2.37607	Sterimol/B3: 3.22964
Sterimol/B4: 5.36203	Sterimol/L: 18.2648

Surface and Volume Properties
Accessible surface: 517.367	Positive charged surface: 324.063	Negative charged surface: 193.303	Volume: 257.875
Hydrophobic surface: 452.531	Hydrophilic surface: 64.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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.