MMsINC Database Search


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

MMsINC code: MMs02308091

Type: Neutral
Formula: C₂₂H₂₄N+

SMILES:

[NH+](Cc1ccccc1)(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C22H23N/c1-4-10-20(11-5-1)16-17-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22/h1-15H,16-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.242 kcal/mol

Physical Properties
Molecular Weight: 302.441 g/mol	logS: -4.82921	SlogP: 4.04717	Reactive groups: 0

Topological Properties
Globularity: 0.13377	Sterimol/B1: 3.45241	Sterimol/B2: 4.00928	Sterimol/B3: 4.17434
Sterimol/B4: 8.03306	Sterimol/L: 16.044

Surface and Volume Properties
Accessible surface: 601.013	Positive charged surface: 360.832	Negative charged surface: 240.181	Volume: 340.25
Hydrophobic surface: 587.796	Hydrophilic surface: 13.217

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

MMs02308092
NCID-ZINC01671997