MMsINC Database Search


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

MMsINC code: MMs02468423

Type: Neutral
Formula: C₂₄H₂₆N₃+

SMILES:

[NH+](Cc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1)(CC)CC

InChI:

InChI=1/C24H25N3/c1-3-27(4-2)17-18-13-15-19(16-14-18)25-24-20-9-5-7-11-22(20)26-23-12-8-6-10-21(23)24/h5-16H,3-4,17H2,1-2H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8221 kcal/mol

Physical Properties
Molecular Weight: 356.493 g/mol	logS: -5.9419	SlogP: 4.8227	Reactive groups: 0

Topological Properties
Globularity: 0.1135	Sterimol/B1: 2.21714	Sterimol/B2: 4.77355	Sterimol/B3: 6.86966
Sterimol/B4: 7.61858	Sterimol/L: 15.4282

Surface and Volume Properties
Accessible surface: 658.996	Positive charged surface: 426.65	Negative charged surface: 225.878	Volume: 380.5
Hydrophobic surface: 562.157	Hydrophilic surface: 96.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02468424
NCID-ZINC05499429