MMsINC Database Search


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

MMsINC code: MMs02710791

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(CC(=O)N(C1CC[NH+](CC1)CCc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H28N2O2/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2722 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -3.87887	SlogP: 1.95597	Reactive groups: 0

Topological Properties
Globularity: 0.0666061	Sterimol/B1: 2.11724	Sterimol/B2: 3.61	Sterimol/B3: 3.69186
Sterimol/B4: 11.3111	Sterimol/L: 17.7541

Surface and Volume Properties
Accessible surface: 668.909	Positive charged surface: 462.408	Negative charged surface: 206.501	Volume: 374.125
Hydrophobic surface: 605.874	Hydrophilic surface: 63.035

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:

Parent related molecule:

MMs02710790
PUBCHEM-ZINC00585304