MMsINC Database Search


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

MMsINC code: MMs03523056

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1cc(cc(C)c1N)-c1ccccc1

InChI:

InChI=1/C12H12N2/c1-9-7-11(8-14-12(9)13)10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3358 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.74573	SlogP: 2.63922	Reactive groups: 0

Topological Properties
Globularity: 0.00654672	Sterimol/B1: 2.10194	Sterimol/B2: 2.34878	Sterimol/B3: 2.5118
Sterimol/B4: 5.53799	Sterimol/L: 12.7338

Surface and Volume Properties
Accessible surface: 392.625	Positive charged surface: 231.711	Negative charged surface: 149.73	Volume: 193.5
Hydrophobic surface: 311.796	Hydrophilic surface: 80.829

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.