MMsINC Database Search


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

MMsINC code: MMs03174460

Type: Neutral
Formula: C₁₇H₁₅N₂+

SMILES:

[n+]1(ccccc1\C=C\c1c2c(ncc1)cccc2)C

InChI:

InChI=1/C17H15N2/c1-19-13-5-4-6-15(19)10-9-14-11-12-18-17-8-3-2-7-16(14)17/h2-13H,1H3/q+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.067 kcal/mol

Physical Properties
Molecular Weight: 247.321 g/mol	logS: -2.9851	SlogP: 3.5889	Reactive groups: 0

Topological Properties
Globularity: 0.00550452	Sterimol/B1: 2.0987	Sterimol/B2: 2.49531	Sterimol/B3: 3.32358
Sterimol/B4: 6.75007	Sterimol/L: 14.7177

Surface and Volume Properties
Accessible surface: 482.358	Positive charged surface: 307.708	Negative charged surface: 169.266	Volume: 258.125
Hydrophobic surface: 418.775	Hydrophilic surface: 63.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.