MMsINC Database Search


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

MMsINC code: MMs02610674

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NCCc1ccccc1)-c1cccnc1

InChI:

InChI=1/C22H19N5/c1-2-5-17(6-3-1)8-14-25-21-15-20(19-7-4-11-24-16-19)26-22(27-21)18-9-12-23-13-10-18/h1-7,9-13,15-16H,8,14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.13 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.78939	SlogP: 4.25517	Reactive groups: 0

Topological Properties
Globularity: 0.0336196	Sterimol/B1: 3.6172	Sterimol/B2: 3.61782	Sterimol/B3: 6.60946
Sterimol/B4: 7.62568	Sterimol/L: 18.1606

Surface and Volume Properties
Accessible surface: 658.905	Positive charged surface: 432.2	Negative charged surface: 214.235	Volume: 355
Hydrophobic surface: 564.133	Hydrophilic surface: 94.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.