MMsINC Database Search


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

MMsINC code: MMs03256091

Type: Neutral
Formula: C₂₁H₁₆N₄

SMILES:

n1ccccc1/C(=N/Nc1nc2c(cc1)cccc2)/c1ccccc1

InChI:

InChI=1/C21H16N4/c1-2-9-17(10-3-1)21(19-12-6-7-15-22-19)25-24-20-14-13-16-8-4-5-11-18(16)23-20/h1-15H,(H,23,24)/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.622 kcal/mol

Physical Properties
Molecular Weight: 324.387 g/mol	logS: -4.86819	SlogP: 4.4943	Reactive groups: 0

Topological Properties
Globularity: 0.0242264	Sterimol/B1: 2.56194	Sterimol/B2: 3.19926	Sterimol/B3: 3.21731
Sterimol/B4: 9.73603	Sterimol/L: 16.2175

Surface and Volume Properties
Accessible surface: 592.923	Positive charged surface: 337.078	Negative charged surface: 251.891	Volume: 323.375
Hydrophobic surface: 545.955	Hydrophilic surface: 46.968

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.