MMsINC Database Search


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

MMsINC code: MMs01289675

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NCC=C)c1cc(nc2c1cccc2)-c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H17N3O/c1-2-13-23-22(26)17-14-21(25-19-10-6-4-8-16(17)19)20-12-11-15-7-3-5-9-18(15)24-20/h2-12,14H,1,13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6861 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.5683	SlogP: 4.3658	Reactive groups: 0

Topological Properties
Globularity: 0.00954049	Sterimol/B1: 2.31921	Sterimol/B2: 2.408	Sterimol/B3: 3.17933
Sterimol/B4: 12.2613	Sterimol/L: 15.536

Surface and Volume Properties
Accessible surface: 610.343	Positive charged surface: 337.417	Negative charged surface: 262.619	Volume: 335
Hydrophobic surface: 478.166	Hydrophilic surface: 132.177

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.