MMsINC Database Search


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

MMsINC code: MMs02536161

Type: Neutral
Formula: C₁₇H₂₇N₃O₃

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CNCCCOCC

InChI:

InChI=1/C17H27N3O3/c1-2-22-11-5-8-18-14-17(21)19-15-6-3-4-7-16(15)20-9-12-23-13-10-20/h3-4,6-7,18H,2,5,8-14H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.118 kcal/mol

Physical Properties
Molecular Weight: 321.421 g/mol	logS: -2.24442	SlogP: 1.4779	Reactive groups: 0

Topological Properties
Globularity: 0.0345048	Sterimol/B1: 3.21295	Sterimol/B2: 3.97867	Sterimol/B3: 4.91037
Sterimol/B4: 5.98519	Sterimol/L: 19.2191

Surface and Volume Properties
Accessible surface: 648.921	Positive charged surface: 517.656	Negative charged surface: 131.264	Volume: 327.5
Hydrophobic surface: 541.065	Hydrophilic surface: 107.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.