MMsINC Database Search


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

MMsINC code: MMs01758014

Type: Neutral
Formula: C₂₂H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc2c(cc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H17N5/c1-2-6-16(7-3-1)14-27-22-20(13-25-27)21(23-15-24-22)26-19-11-10-17-8-4-5-9-18(17)12-19/h1-13,15H,14H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7253 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -6.80633	SlogP: 5.0378	Reactive groups: 0

Topological Properties
Globularity: 0.0473793	Sterimol/B1: 2.46105	Sterimol/B2: 3.11941	Sterimol/B3: 5.24166
Sterimol/B4: 6.61379	Sterimol/L: 17.9165

Surface and Volume Properties
Accessible surface: 615.918	Positive charged surface: 379.69	Negative charged surface: 220.41	Volume: 344.25
Hydrophobic surface: 532.849	Hydrophilic surface: 83.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.