MMsINC Database Search


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

MMsINC code: MMs03319589

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1c2c(nc1C(OC(=O)NC)c1ccccc1CC)cccc2

InChI:

InChI=1/C18H18N2O3/c1-3-12-8-4-5-9-13(12)16(23-18(21)19-2)17-20-14-10-6-7-11-15(14)22-17/h4-11,16H,3H2,1-2H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0879 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.8267	SlogP: 3.93107	Reactive groups: 0

Topological Properties
Globularity: 0.333189	Sterimol/B1: 2.53557	Sterimol/B2: 3.99784	Sterimol/B3: 7.50158
Sterimol/B4: 8.76127	Sterimol/L: 12.536

Surface and Volume Properties
Accessible surface: 572.065	Positive charged surface: 370.327	Negative charged surface: 201.738	Volume: 300.875
Hydrophobic surface: 471.357	Hydrophilic surface: 100.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.