MMsINC Database Search


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

MMsINC code: MMs00918434

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1ccc(N2C(=Nc3c(cccc3)C2=O)\C=C/c2ccccc2)cc1

InChI:

InChI=1/C22H16N2O2/c25-18-13-11-17(12-14-18)24-21(15-10-16-6-2-1-3-7-16)23-20-9-5-4-8-19(20)22(24)26/h1-15,25H/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.813 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.82109	SlogP: 4.796	Reactive groups: 0

Topological Properties
Globularity: 0.092661	Sterimol/B1: 2.99977	Sterimol/B2: 3.41519	Sterimol/B3: 4.40132
Sterimol/B4: 8.18672	Sterimol/L: 15.2452

Surface and Volume Properties
Accessible surface: 564.336	Positive charged surface: 319.963	Negative charged surface: 244.374	Volume: 324.5
Hydrophobic surface: 476.757	Hydrophilic surface: 87.579

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.