MMsINC Database Search


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

MMsINC code: MMs00099676

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)N\N=C\c1c2c(ccc1O)cccc2

InChI:

InChI=1/C20H18N2O3/c1-2-25-16-10-7-15(8-11-16)20(24)22-21-13-18-17-6-4-3-5-14(17)9-12-19(18)23/h3-13,23H,2H2,1H3,(H,22,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.99 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.43167	SlogP: 3.708	Reactive groups: 0

Topological Properties
Globularity: 0.00325832	Sterimol/B1: 2.37678	Sterimol/B2: 2.38206	Sterimol/B3: 3.99866
Sterimol/B4: 6.15195	Sterimol/L: 19.781

Surface and Volume Properties
Accessible surface: 616.046	Positive charged surface: 363.418	Negative charged surface: 241.236	Volume: 324
Hydrophobic surface: 481.625	Hydrophilic surface: 134.421

Pharmacophoric Properties
Hydrogen bond donors: 2	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.