MMsINC Database Search


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

MMsINC code: MMs02147470

Type: Tautomer
Formula: C₁₉H₂₀N₂

SMILES:

[nH]1c2c(cccc2)c(CN2CCc3c(C2)cccc3)c1C

InChI:

InChI=1/C19H20N2/c1-14-18(17-8-4-5-9-19(17)20-14)13-21-11-10-15-6-2-3-7-16(15)12-21/h2-9,20H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5966 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -3.81139	SlogP: 4.56739	Reactive groups: 0

Topological Properties
Globularity: 0.141204	Sterimol/B1: 2.21906	Sterimol/B2: 2.54677	Sterimol/B3: 4.7497
Sterimol/B4: 8.08333	Sterimol/L: 13.5772

Surface and Volume Properties
Accessible surface: 516.724	Positive charged surface: 327.995	Negative charged surface: 185.681	Volume: 290.5
Hydrophobic surface: 481.346	Hydrophilic surface: 35.378

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:

Parent related molecule:

MMs02147469
MAYBRIDGE-ZINC00240011