MMsINC Database Search


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

MMsINC code: MMs00413754

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cccc2)c(Nc2cc(ccc2C)C)cc1C

InChI:

InChI=1/C18H18N2/c1-12-8-9-13(2)17(10-12)20-18-11-14(3)19-16-7-5-4-6-15(16)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)=93.8551 kcal/mol

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

Topological Properties
Globularity: 0.113694	Sterimol/B1: 2.16865	Sterimol/B2: 3.31175	Sterimol/B3: 5.15683
Sterimol/B4: 7.39284	Sterimol/L: 13.5708

Surface and Volume Properties
Accessible surface: 509.4	Positive charged surface: 303.291	Negative charged surface: 200.828	Volume: 276.875
Hydrophobic surface: 488.16	Hydrophilic surface: 21.24

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.