MMsINC Database Search


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

MMsINC code: MMs02480549

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N(=C(\C)/c1ccccc1)/c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H18N2/c1-13(14-7-5-4-6-8-14)17-15-9-11-16(12-10-15)18(2)3/h4-12H,1-3H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7013 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.54319	SlogP: 3.8933	Reactive groups: 0

Topological Properties
Globularity: 0.0286	Sterimol/B1: 2.19051	Sterimol/B2: 2.39221	Sterimol/B3: 3.39072
Sterimol/B4: 5.47969	Sterimol/L: 16.4196

Surface and Volume Properties
Accessible surface: 496.793	Positive charged surface: 332.834	Negative charged surface: 163.96	Volume: 257
Hydrophobic surface: 487.191	Hydrophilic surface: 9.602

Pharmacophoric Properties
Hydrogen bond donors: 0	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.