MMsINC Database Search


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

MMsINC code: MMs01971555

Type: Tautomer
Formula: C₁₉H₂₄N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)CC)Cc1ccc(cc1)C

InChI:

InChI=1/C19H24N6/c1-3-23-8-10-24(11-9-23)18-17-12-22-25(19(17)21-14-20-18)13-16-6-4-15(2)5-7-16/h4-7,12,14H,3,8-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.497 kcal/mol

Physical Properties
Molecular Weight: 336.443 g/mol	logS: -4.0834	SlogP: 2.59132	Reactive groups: 0

Topological Properties
Globularity: 0.086277	Sterimol/B1: 2.34487	Sterimol/B2: 3.63028	Sterimol/B3: 4.51889
Sterimol/B4: 7.39621	Sterimol/L: 17.6059

Surface and Volume Properties
Accessible surface: 611.43	Positive charged surface: 473.657	Negative charged surface: 133.605	Volume: 339
Hydrophobic surface: 504.712	Hydrophilic surface: 106.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

MMs01971554
IBS-ZINC06764237