MMsINC Database Search


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

MMsINC code: MMs00581247

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C17H24N2O3/c1-2-3-4-5-16(20)18-15-8-6-14(7-9-15)17(21)19-10-12-22-13-11-19/h6-9H,2-5,10-13H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1196 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.67338	SlogP: 2.6778	Reactive groups: 0

Topological Properties
Globularity: 0.0423642	Sterimol/B1: 3.19395	Sterimol/B2: 3.5867	Sterimol/B3: 3.92325
Sterimol/B4: 4.25616	Sterimol/L: 20.1015

Surface and Volume Properties
Accessible surface: 595.724	Positive charged surface: 443.767	Negative charged surface: 151.957	Volume: 307
Hydrophobic surface: 482.082	Hydrophilic surface: 113.642

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.