MMsINC Database Search


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

MMsINC code: MMs00402475

Type: Neutral
Formula: C₁₈H₁₉N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3C)c1C1CC1)cccc2

InChI:

InChI=1/C18H18N2/c1-13-6-2-3-7-15(13)12-20-17-9-5-4-8-16(17)19-18(20)14-10-11-14/h2-9,14H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2831 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -4.20981	SlogP: 3.95592	Reactive groups: 0

Topological Properties
Globularity: 0.249828	Sterimol/B1: 2.04742	Sterimol/B2: 5.7373	Sterimol/B3: 5.96174
Sterimol/B4: 6.69283	Sterimol/L: 12.3412

Surface and Volume Properties
Accessible surface: 508.701	Positive charged surface: 321.938	Negative charged surface: 186.763	Volume: 283.25
Hydrophobic surface: 439.672	Hydrophilic surface: 69.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00402476
ASINEX-ZINC04908392