MMsINC Database Search


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

MMsINC code: MMs00188983

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)\C=C\c3occc3)cc1)cc(cc2C)C

InChI:

InChI=1/C22H18N2O3/c1-14-12-15(2)21-19(13-14)24-22(27-21)16-5-7-17(8-6-16)23-20(25)10-9-18-4-3-11-26-18/h3-13H,1-2H3,(H,23,25)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1205 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.56232	SlogP: 5.35654	Reactive groups: 0

Topological Properties
Globularity: 0.00686504	Sterimol/B1: 2.32196	Sterimol/B2: 2.47997	Sterimol/B3: 2.81328
Sterimol/B4: 6.63265	Sterimol/L: 22.5647

Surface and Volume Properties
Accessible surface: 661.787	Positive charged surface: 366.875	Negative charged surface: 294.912	Volume: 346.875
Hydrophobic surface: 574.129	Hydrophilic surface: 87.658

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.