MMsINC Database Search


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

MMsINC code: MMs01228392

Type: Neutral
Formula: C₁₈H₁₅N₂+

SMILES:

[nH+]1c2c([nH]c1Cc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C18H14N2/c1-2-9-15-13(6-1)7-5-8-14(15)12-18-19-16-10-3-4-11-17(16)20-18/h1-11H,12H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0201 kcal/mol

Physical Properties
Molecular Weight: 259.332 g/mol	logS: -5.29282	SlogP: 3.72597	Reactive groups: 0

Topological Properties
Globularity: 0.150096	Sterimol/B1: 2.39712	Sterimol/B2: 3.26349	Sterimol/B3: 4.05732
Sterimol/B4: 7.0232	Sterimol/L: 14.1302

Surface and Volume Properties
Accessible surface: 498.505	Positive charged surface: 298.063	Negative charged surface: 193.248	Volume: 268.125
Hydrophobic surface: 443.652	Hydrophilic surface: 54.853

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

MMs01228393
ENAMINE-ZINC00323035