MMsINC Database Search


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

MMsINC code: MMs02610556

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NC(C)c1ccccc1)-c1ncccc1

InChI:

InChI=1/C22H19N5/c1-16(17-7-3-2-4-8-17)25-21-15-20(19-9-5-6-12-24-19)26-22(27-21)18-10-13-23-14-11-18/h2-16H,1H3,(H,25,26,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3718 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -5.02393	SlogP: 4.8692	Reactive groups: 0

Topological Properties
Globularity: 0.0458716	Sterimol/B1: 2.12055	Sterimol/B2: 5.21794	Sterimol/B3: 6.32586
Sterimol/B4: 8.35116	Sterimol/L: 16.3805

Surface and Volume Properties
Accessible surface: 644.929	Positive charged surface: 411.117	Negative charged surface: 228.477	Volume: 352.375
Hydrophobic surface: 547.271	Hydrophilic surface: 97.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.