MMsINC Database Search


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

MMsINC code: MMs02894887

Type: Neutral
Formula: C₂₆H₂₀N₂O₃

SMILES:

O(C(=O)c1cc(ccc1)C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccccc1

InChI:

InChI=1/C26H20N2O3/c1-18-8-7-12-21(16-18)26(30)31-24-15-14-19-9-5-6-13-22(19)23(24)17-27-28-25(29)20-10-3-2-4-11-20/h2-17H,1H3,(H,28,29)/b27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.53 kcal/mol

Physical Properties
Molecular Weight: 408.457 g/mol	logS: -8.00401	SlogP: 5.13132	Reactive groups: 0

Topological Properties
Globularity: 0.0677213	Sterimol/B1: 2.31054	Sterimol/B2: 2.35197	Sterimol/B3: 6.02698
Sterimol/B4: 10.3546	Sterimol/L: 17.1007

Surface and Volume Properties
Accessible surface: 668.03	Positive charged surface: 375.326	Negative charged surface: 282.102	Volume: 395.625
Hydrophobic surface: 601.45	Hydrophilic surface: 66.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.