MMsINC Database Search


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

MMsINC code: MMs01548007

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)C(C(=O)N(C)c1ccccc1)C

InChI:

InChI=1/C16H18N2O3/c1-12(21-16(20)14-10-7-11-17(14)2)15(19)18(3)13-8-5-4-6-9-13/h4-12H,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9914 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.47441	SlogP: 2.5926	Reactive groups: 0

Topological Properties
Globularity: 0.069988	Sterimol/B1: 2.15053	Sterimol/B2: 2.40937	Sterimol/B3: 4.54443
Sterimol/B4: 6.51487	Sterimol/L: 16.382

Surface and Volume Properties
Accessible surface: 537.791	Positive charged surface: 332.234	Negative charged surface: 205.557	Volume: 282
Hydrophobic surface: 439.624	Hydrophilic surface: 98.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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.