MMsINC Database Search


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

MMsINC code: MMs01885994

Type: Neutral
Formula: C₂₄H₂₈NO₂+

SMILES:

O1CC[N+](CC1)(CC=C)CC#CCOC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H28NO2/c1-2-15-25(17-20-26-21-18-25)16-9-10-19-27-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-8,11-14,24H,1,15-21H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.304 kcal/mol

Physical Properties
Molecular Weight: 362.493 g/mol	logS: -4.75244	SlogP: 3.92451	Reactive groups: 0

Topological Properties
Globularity: 0.0977949	Sterimol/B1: 3.20146	Sterimol/B2: 3.54677	Sterimol/B3: 5.32969
Sterimol/B4: 7.86615	Sterimol/L: 17.056

Surface and Volume Properties
Accessible surface: 673.038	Positive charged surface: 449.678	Negative charged surface: 223.359	Volume: 387.875
Hydrophobic surface: 577.249	Hydrophilic surface: 95.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.