MMsINC Database Search


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

MMsINC code: MMs02721990

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(Cc1ccccc1C)c1ccc(cc1)\C=N\NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H22N2O3/c1-17-5-3-4-6-20(17)16-28-22-11-7-18(8-12-22)15-24-25-23(26)19-9-13-21(27-2)14-10-19/h3-15H,16H2,1-2H3,(H,25,26)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.734 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.88073	SlogP: 4.61292	Reactive groups: 0

Topological Properties
Globularity: 0.00231124	Sterimol/B1: 2.18141	Sterimol/B2: 2.37969	Sterimol/B3: 2.51225
Sterimol/B4: 7.39629	Sterimol/L: 24.5927

Surface and Volume Properties
Accessible surface: 698.429	Positive charged surface: 425.551	Negative charged surface: 272.878	Volume: 372
Hydrophobic surface: 607.862	Hydrophilic surface: 90.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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.