MMsINC Database Search


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

MMsINC code: MMs01906509

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ccccc2C)ccc1

InChI:

InChI=1/C23H18N2O2/c1-16-7-2-3-8-17(16)13-14-22-24-21-12-5-4-11-20(21)23(27)25(22)18-9-6-10-19(26)15-18/h2-15,26H,1H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.201 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -6.29501	SlogP: 5.10442	Reactive groups: 0

Topological Properties
Globularity: 0.065317	Sterimol/B1: 2.14103	Sterimol/B2: 3.78935	Sterimol/B3: 3.97538
Sterimol/B4: 10.622	Sterimol/L: 16.1551

Surface and Volume Properties
Accessible surface: 617.206	Positive charged surface: 343.21	Negative charged surface: 273.996	Volume: 348.375
Hydrophobic surface: 525.42	Hydrophilic surface: 91.786

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.