MMsINC Database Search


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

MMsINC code: MMs03292772

Type: Neutral
Formula: C₂₂H₄₄NO₃+

SMILES:

O(C(=O)C(C(O)CCCCCC)C1CCCCC1)CC[N+](CC)(CC)C

InChI:

InChI=1/C22H44NO3/c1-5-8-9-13-16-20(24)21(19-14-11-10-12-15-19)22(25)26-18-17-23(4,6-2)7-3/h19-21,24H,5-18H2,1-4H3/q+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9784 kcal/mol

Physical Properties
Molecular Weight: 370.598 g/mol	logS: -5.36571	SlogP: 4.5438	Reactive groups: 0

Topological Properties
Globularity: 0.0446856	Sterimol/B1: 3.23968	Sterimol/B2: 3.47212	Sterimol/B3: 4.04152
Sterimol/B4: 9.13001	Sterimol/L: 21.6951

Surface and Volume Properties
Accessible surface: 731.262	Positive charged surface: 581.718	Negative charged surface: 149.545	Volume: 411.875
Hydrophobic surface: 582.772	Hydrophilic surface: 148.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.