MMsINC Database Search


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

MMsINC code: MMs00645262

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O1CCCC1CNC(=O)CC(C)c1ccccc1

InChI:

InChI=1/C15H21NO2/c1-12(13-6-3-2-4-7-13)10-15(17)16-11-14-8-5-9-18-14/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,16,17)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7839 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.68464	SlogP: 2.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0615323	Sterimol/B1: 2.04924	Sterimol/B2: 3.57807	Sterimol/B3: 3.98317
Sterimol/B4: 6.19114	Sterimol/L: 16.801

Surface and Volume Properties
Accessible surface: 519.455	Positive charged surface: 370.581	Negative charged surface: 148.874	Volume: 259.375
Hydrophobic surface: 451.763	Hydrophilic surface: 67.692

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

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.