MMsINC Database Search


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

MMsINC code: MMs00292850

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)/C(=C/c1ccc(N(CC)CC)cc1)/C#N

InChI:

InChI=1/C21H20N4O/c1-3-25(4-2)17-11-9-15(10-12-17)13-16(14-22)20-23-19-8-6-5-7-18(19)21(26)24-20/h5-13H,3-4H2,1-2H3,(H,23,24,26)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.906 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.43396	SlogP: 3.91338	Reactive groups: 0

Topological Properties
Globularity: 0.0167953	Sterimol/B1: 2.28578	Sterimol/B2: 2.43124	Sterimol/B3: 3.38897
Sterimol/B4: 7.25098	Sterimol/L: 18.2927

Surface and Volume Properties
Accessible surface: 619.131	Positive charged surface: 369.734	Negative charged surface: 249.398	Volume: 344.25
Hydrophobic surface: 431.677	Hydrophilic surface: 187.454

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.