MMsINC Database Search


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

MMsINC code: MMs00047185

Type: Ionized
Formula: C₁₉H₂₇N₄+

SMILES:

[NH+]1(CCN(CC1)CC(Nc1ncccc1)C)Cc1ccccc1

InChI:

InChI=1/C19H26N4/c1-17(21-19-9-5-6-10-20-19)15-22-11-13-23(14-12-22)16-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,20,21)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9903 kcal/mol

Physical Properties
Molecular Weight: 311.453 g/mol	logS: -2.2498	SlogP: 1.5491	Reactive groups: 0

Topological Properties
Globularity: 0.107726	Sterimol/B1: 2.334	Sterimol/B2: 2.63606	Sterimol/B3: 5.50925
Sterimol/B4: 7.51607	Sterimol/L: 15.728

Surface and Volume Properties
Accessible surface: 613.904	Positive charged surface: 453.095	Negative charged surface: 160.809	Volume: 339.875
Hydrophobic surface: 544.523	Hydrophilic surface: 69.381

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

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:

MMs00047183
APOLLO-ZINC00163481