MMsINC Database Search


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

MMsINC code: MMs03154915

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C(NC1CCCCCC1)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C18H26N2O2/c1-13(2)17(21)19-16-11-9-14(10-12-16)18(22)20-15-7-5-3-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9526 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -4.13036	SlogP: 3.7337	Reactive groups: 0

Topological Properties
Globularity: 0.0338597	Sterimol/B1: 2.55522	Sterimol/B2: 2.7706	Sterimol/B3: 3.86969
Sterimol/B4: 6.04144	Sterimol/L: 18.442

Surface and Volume Properties
Accessible surface: 589.511	Positive charged surface: 404.689	Negative charged surface: 184.822	Volume: 312.125
Hydrophobic surface: 480.404	Hydrophilic surface: 109.107

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.