MMsINC Database Search


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

MMsINC code: MMs00011967

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

N(C)(C)c1ccccc1N

InChI:

InChI=1/C8H12N2/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7247 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.03317	SlogP: 1.3348	Reactive groups: 0

Topological Properties
Globularity: 0.200833	Sterimol/B1: 2.38463	Sterimol/B2: 4.09213	Sterimol/B3: 4.46697
Sterimol/B4: 4.762	Sterimol/L: 9.74565

Surface and Volume Properties
Accessible surface: 337.152	Positive charged surface: 259.054	Negative charged surface: 78.0981	Volume: 150.5
Hydrophobic surface: 283.546	Hydrophilic surface: 53.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.