MMsINC Database Search


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

MMsINC code: MMs03267223

Type: Ionized
Formula: C₂₅H₂₈N+

SMILES:

[NH+](CCc1ccccc1)(CC(=C(c1ccccc1)c1ccccc1)C)C

InChI:

InChI=1/C25H27N/c1-21(20-26(2)19-18-22-12-6-3-7-13-22)25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17H,18-20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7888 kcal/mol

Physical Properties
Molecular Weight: 342.506 g/mol	logS: -5.36157	SlogP: 4.08306	Reactive groups: 0

Topological Properties
Globularity: 0.0942894	Sterimol/B1: 2.53088	Sterimol/B2: 2.74045	Sterimol/B3: 5.15788
Sterimol/B4: 7.83983	Sterimol/L: 18.1045

Surface and Volume Properties
Accessible surface: 629.404	Positive charged surface: 411.498	Negative charged surface: 217.906	Volume: 386.375
Hydrophobic surface: 602.16	Hydrophilic surface: 27.244

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:

Parent related molecule:

MMs03267222
PUBCHEM-ZINC05426815