MMsINC Database Search


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

MMsINC code: MMs00076799

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cccc2C)c(Nc2ccc(cc2)C)cc1C

InChI:

InChI=1/C18H18N2/c1-12-7-9-15(10-8-12)20-17-11-14(3)19-18-13(2)5-4-6-16(17)18/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)=93.1593 kcal/mol

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

Topological Properties
Globularity: 0.0322578	Sterimol/B1: 2.81737	Sterimol/B2: 3.16198	Sterimol/B3: 5.07064
Sterimol/B4: 5.32817	Sterimol/L: 15.7004

Surface and Volume Properties
Accessible surface: 519.32	Positive charged surface: 314.747	Negative charged surface: 199.675	Volume: 277.375
Hydrophobic surface: 498.33	Hydrophilic surface: 20.99

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.