MMsINC Database Search


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

MMsINC code: MMs00231203

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C22H18N2O3/c1-26-17-12-10-15(11-13-17)21-23-20-9-4-3-8-19(20)22(25)24(21)16-6-5-7-18(14-16)27-2/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.225 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.77798	SlogP: 4.4425	Reactive groups: 0

Topological Properties
Globularity: 0.0908597	Sterimol/B1: 2.28279	Sterimol/B2: 3.81491	Sterimol/B3: 3.83158
Sterimol/B4: 9.6807	Sterimol/L: 15.2101

Surface and Volume Properties
Accessible surface: 597.088	Positive charged surface: 399.615	Negative charged surface: 197.473	Volume: 343.75
Hydrophobic surface: 536.67	Hydrophilic surface: 60.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.