MMsINC Database Search


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

MMsINC code: MMs02164775

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C22H26N4O/c1-2-27-21-11-7-6-10-20(21)26-14-12-25(13-15-26)17-19-16-23-22(24-19)18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.1 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.92292	SlogP: 2.6469	Reactive groups: 0

Topological Properties
Globularity: 0.0970102	Sterimol/B1: 2.30469	Sterimol/B2: 2.36453	Sterimol/B3: 5.83793
Sterimol/B4: 8.61419	Sterimol/L: 18.1065

Surface and Volume Properties
Accessible surface: 666.308	Positive charged surface: 470.608	Negative charged surface: 195.701	Volume: 377.5
Hydrophobic surface: 578.632	Hydrophilic surface: 87.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02164774
MAYBRIDGE-ZINC04302825