MMsINC Database Search


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

MMsINC code: MMs00355394

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C16H18N2O2/c1-2-3-12-20-14-9-7-13(8-10-14)16(19)18-15-6-4-5-11-17-15/h4-11H,2-3,12H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.818 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.50257	SlogP: 3.5128	Reactive groups: 0

Topological Properties
Globularity: 0.0069993	Sterimol/B1: 2.39683	Sterimol/B2: 2.44135	Sterimol/B3: 3.36698
Sterimol/B4: 5.52162	Sterimol/L: 19.3959

Surface and Volume Properties
Accessible surface: 551.317	Positive charged surface: 366.767	Negative charged surface: 184.549	Volume: 273.75
Hydrophobic surface: 465.435	Hydrophilic surface: 85.882

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.