MMsINC Database Search


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

MMsINC code: MMs00431938

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

Oc1ccccc1-c1nc(N\N=C(\C)/c2ccccc2O)c2c(n1)cccc2

InChI:

InChI=1/C22H18N4O2/c1-14(15-8-3-6-12-19(15)27)25-26-22-16-9-2-5-11-18(16)23-21(24-22)17-10-4-7-13-20(17)28/h2-13,27-28H,1H3,(H,23,24,26)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.552 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -6.33563	SlogP: 4.5441	Reactive groups: 0

Topological Properties
Globularity: 0.00507024	Sterimol/B1: 2.18671	Sterimol/B2: 2.51272	Sterimol/B3: 4.24594
Sterimol/B4: 9.93558	Sterimol/L: 15.5529

Surface and Volume Properties
Accessible surface: 612.077	Positive charged surface: 353.495	Negative charged surface: 247.954	Volume: 352.875
Hydrophobic surface: 530.092	Hydrophilic surface: 81.985

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.