MMsINC Database Search


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

MMsINC code: MMs00118302

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cc(cc2)C)c(Nc2ccccc2C)cc1C

InChI:

InChI=1/C18H18N2/c1-12-8-9-17-15(10-12)18(11-14(3)19-17)20-16-7-5-4-6-13(16)2/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9252 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.54152	SlogP: 4.90366	Reactive groups: 0

Topological Properties
Globularity: 0.0840599	Sterimol/B1: 2.1324	Sterimol/B2: 3.02773	Sterimol/B3: 3.84566
Sterimol/B4: 9.16111	Sterimol/L: 13.6884

Surface and Volume Properties
Accessible surface: 513.031	Positive charged surface: 306.531	Negative charged surface: 201.661	Volume: 275.375
Hydrophobic surface: 491.475	Hydrophilic surface: 21.556

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.