MMsINC Database Search


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

MMsINC code: MMs00772323

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)CC)cc(NC(=O)\C=C/c1occc1)cc2

InChI:

InChI=1/C22H18N2O3/c1-2-15-5-7-16(8-6-15)22-24-19-14-17(9-11-20(19)27-22)23-21(25)12-10-18-4-3-13-26-18/h3-14H,2H2,1H3,(H,23,25)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9761 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.91707	SlogP: 5.30207	Reactive groups: 0

Topological Properties
Globularity: 0.0375786	Sterimol/B1: 3.63688	Sterimol/B2: 3.70396	Sterimol/B3: 3.87434
Sterimol/B4: 4.78642	Sterimol/L: 21.0637

Surface and Volume Properties
Accessible surface: 641.349	Positive charged surface: 368.409	Negative charged surface: 272.94	Volume: 346.125
Hydrophobic surface: 539.08	Hydrophilic surface: 102.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.