MMsINC Database Search


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

MMsINC code: MMs00436044

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

[n+]1(ccc(cc1)\C=C\c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C17H16N2/c1-2-19-11-9-14(10-12-19)7-8-15-13-18-17-6-4-3-5-16(15)17/h3-13H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3729 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -3.1742	SlogP: 3.9121	Reactive groups: 0

Topological Properties
Globularity: 0.0139647	Sterimol/B1: 2.04939	Sterimol/B2: 3.45512	Sterimol/B3: 3.91704
Sterimol/B4: 5.0461	Sterimol/L: 17.1221

Surface and Volume Properties
Accessible surface: 521.758	Positive charged surface: 316.548	Negative charged surface: 198.947	Volume: 265.25
Hydrophobic surface: 413.691	Hydrophilic surface: 108.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.