MMsINC Database Search


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

MMsINC code: MMs00793420

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(N1CCCc2c1cccc2)c1ccc(N)cc1

InChI:

InChI=1/C16H16N2O/c17-14-9-7-13(8-10-14)16(19)18-11-3-5-12-4-1-2-6-15(12)18/h1-2,4,6-10H,3,5,11,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.448 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.3554	SlogP: 2.86177	Reactive groups: 0

Topological Properties
Globularity: 0.0427332	Sterimol/B1: 2.62121	Sterimol/B2: 3.48329	Sterimol/B3: 3.5454
Sterimol/B4: 5.75704	Sterimol/L: 14.9319

Surface and Volume Properties
Accessible surface: 465.907	Positive charged surface: 295.758	Negative charged surface: 170.149	Volume: 249.625
Hydrophobic surface: 380.438	Hydrophilic surface: 85.469

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