MMsINC Database Search


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

MMsINC code: MMs00080076

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C13H18N2O2/c1-2-13(16)14-11-3-5-12(6-4-11)15-7-9-17-10-8-15/h3-6H,2,7-10H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.308 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.01499	SlogP: 1.8717	Reactive groups: 0

Topological Properties
Globularity: 0.0349575	Sterimol/B1: 2.58619	Sterimol/B2: 2.86746	Sterimol/B3: 3.69047
Sterimol/B4: 4.75438	Sterimol/L: 15.7049

Surface and Volume Properties
Accessible surface: 469.496	Positive charged surface: 354.583	Negative charged surface: 114.913	Volume: 235.5
Hydrophobic surface: 377.907	Hydrophilic surface: 91.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.