MMsINC Database Search


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

MMsINC code: MMs02126210

Type: Neutral
Formula: C₁₉H₂₃N₂+

SMILES:

[NH+]1(CCCC1)C\C=C(\c1ccc(cc1)C)/c1ncccc1

InChI:

InChI=1/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/p+1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0291 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -3.43633	SlogP: 2.31771	Reactive groups: 0

Topological Properties
Globularity: 0.172978	Sterimol/B1: 2.27826	Sterimol/B2: 3.29064	Sterimol/B3: 4.3648
Sterimol/B4: 9.2487	Sterimol/L: 14.5188

Surface and Volume Properties
Accessible surface: 557.11	Positive charged surface: 409.223	Negative charged surface: 147.887	Volume: 307.5
Hydrophobic surface: 521.141	Hydrophilic surface: 35.969

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

MMs02126211
LOPAC-ZINC04468808