MMsINC Database Search


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

MMsINC code: MMs00979782

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O=C(C)c1c(CC)c([nH]c1C)C(=O)NC1CCCCCC1

InChI:

InChI=1/C17H26N2O2/c1-4-14-15(12(3)20)11(2)18-16(14)17(21)19-13-9-7-5-6-8-10-13/h13,18H,4-10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.696 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -3.41486	SlogP: 3.54069	Reactive groups: 0

Topological Properties
Globularity: 0.0656287	Sterimol/B1: 2.52635	Sterimol/B2: 2.60835	Sterimol/B3: 4.14399
Sterimol/B4: 7.71934	Sterimol/L: 16.2242

Surface and Volume Properties
Accessible surface: 554.027	Positive charged surface: 385.224	Negative charged surface: 168.803	Volume: 303.875
Hydrophobic surface: 451.257	Hydrophilic surface: 102.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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.