MMsINC Database Search


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

MMsINC code: MMs03385891

Type: Neutral
Formula: C₂₃H₂₈N₅O₂+

SMILES:

O=C(N1CCN(CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)C)cc2)C)c1ccccc1

InChI:

InChI=1/C23H27N5O2/c1-17(29)24-19-8-9-21-20(16-19)25-22(26(21)2)10-11-27-12-14-28(15-13-27)23(30)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.845 kcal/mol

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -3.63171	SlogP: 2.31047	Reactive groups: 0

Topological Properties
Globularity: 0.0432102	Sterimol/B1: 2.51585	Sterimol/B2: 4.01373	Sterimol/B3: 4.26858
Sterimol/B4: 7.84968	Sterimol/L: 21.3263

Surface and Volume Properties
Accessible surface: 710.104	Positive charged surface: 501.369	Negative charged surface: 208.735	Volume: 400.375
Hydrophobic surface: 560.655	Hydrophilic surface: 149.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs03385892
PUBCHEM-ZINC05789494