MMsINC Database Search


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

MMsINC code: MMs01272600

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(CC(=O)c1cc(n(C)c1C)C)c1ccccc1C(=O)N

InChI:

InChI=1/C16H18N2O3/c1-10-8-13(11(2)18(10)3)14(19)9-21-15-7-5-4-6-12(15)16(17)20/h4-8H,9H2,1-3H3,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7374 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.75064	SlogP: 2.36174	Reactive groups: 0

Topological Properties
Globularity: 0.00954247	Sterimol/B1: 2.50424	Sterimol/B2: 2.51136	Sterimol/B3: 2.72244
Sterimol/B4: 6.9463	Sterimol/L: 15.4692

Surface and Volume Properties
Accessible surface: 533.467	Positive charged surface: 345.515	Negative charged surface: 187.952	Volume: 281
Hydrophobic surface: 401.047	Hydrophilic surface: 132.42

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.