MMsINC Database Search


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

MMsINC code: MMs00265809

Type: Neutral
Formula: C₂₀H₂₈N+

SMILES:

[N+](CCCC)(CCCC)(CC#Cc1ccccc1)CC#C

InChI:

InChI=1/C20H28N/c1-4-7-17-21(16-6-3,18-8-5-2)19-12-15-20-13-10-9-11-14-20/h3,9-11,13-14H,4-5,7-8,16-19H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6929 kcal/mol

Physical Properties
Molecular Weight: 282.451 g/mol	logS: -5.06124	SlogP: 4.08832	Reactive groups: 0

Topological Properties
Globularity: 0.110306	Sterimol/B1: 3.11719	Sterimol/B2: 4.69407	Sterimol/B3: 5.61439
Sterimol/B4: 7.48603	Sterimol/L: 17.1361

Surface and Volume Properties
Accessible surface: 608.175	Positive charged surface: 385.065	Negative charged surface: 223.109	Volume: 332.125
Hydrophobic surface: 526.578	Hydrophilic surface: 81.597

Pharmacophoric Properties
Hydrogen bond donors: 0	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.