MMsINC Database Search


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

MMsINC code: MMs02332416

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H17N3O/c1-2-25-19-10-6-4-7-15(19)17-13-14(11-12-20(17)25)23-21-16-8-3-5-9-18(16)24-22(21)26/h3-13H,2H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.028 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -6.31715	SlogP: 5.1537	Reactive groups: 0

Topological Properties
Globularity: 0.0368409	Sterimol/B1: 2.16173	Sterimol/B2: 2.44176	Sterimol/B3: 4.34714
Sterimol/B4: 8.16074	Sterimol/L: 17.746

Surface and Volume Properties
Accessible surface: 586.386	Positive charged surface: 338.855	Negative charged surface: 235.879	Volume: 331.125
Hydrophobic surface: 489.336	Hydrophilic surface: 97.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.