MMsINC Database Search


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

MMsINC code: MMs02393586

Type: Neutral
Formula: C₁₇H₂₈N₂O₃

SMILES:

O(CCCCCC)CCOCCCNC(=O)c1cccnc1

InChI:

InChI=1/C17H28N2O3/c1-2-3-4-5-11-21-13-14-22-12-7-10-19-17(20)16-8-6-9-18-15-16/h6,8-9,15H,2-5,7,10-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8933 kcal/mol

Physical Properties
Molecular Weight: 308.422 g/mol	logS: -2.83456	SlogP: 2.815	Reactive groups: 0

Topological Properties
Globularity: 0.0195642	Sterimol/B1: 2.4526	Sterimol/B2: 2.55334	Sterimol/B3: 3.67713
Sterimol/B4: 8.73878	Sterimol/L: 22.0122

Surface and Volume Properties
Accessible surface: 675.227	Positive charged surface: 542.173	Negative charged surface: 133.055	Volume: 327.75
Hydrophobic surface: 583.057	Hydrophilic surface: 92.17

Pharmacophoric Properties
Hydrogen bond donors: 1	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.