MMsINC Database Search


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

MMsINC code: MMs00680785

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O(C(=O)c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H18N2O3/c1-27-19-14-12-17(13-15-19)22-21(23(26)28-20-10-6-3-7-11-20)16-25(24-22)18-8-4-2-5-9-18/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.794 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -6.09841	SlogP: 4.7671	Reactive groups: 0

Topological Properties
Globularity: 0.0493342	Sterimol/B1: 2.28148	Sterimol/B2: 3.16992	Sterimol/B3: 4.01305
Sterimol/B4: 11.0815	Sterimol/L: 16.3402

Surface and Volume Properties
Accessible surface: 662.383	Positive charged surface: 374.142	Negative charged surface: 288.241	Volume: 357.5
Hydrophobic surface: 602.965	Hydrophilic surface: 59.418

Pharmacophoric Properties
Hydrogen bond donors: 0	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.