MMsINC Database Search


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

MMsINC code: MMs02828092

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCCN1CCCC1

InChI:

InChI=1/C17H26N2O2/c1-2-3-14-21-16-8-6-15(7-9-16)17(20)18-10-13-19-11-4-5-12-19/h6-9H,2-5,10-14H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2134 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -3.07586	SlogP: 2.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0174444	Sterimol/B1: 2.50518	Sterimol/B2: 3.10614	Sterimol/B3: 3.43443
Sterimol/B4: 6.76367	Sterimol/L: 20.2557

Surface and Volume Properties
Accessible surface: 612.715	Positive charged surface: 457.249	Negative charged surface: 155.466	Volume: 308.25
Hydrophobic surface: 535.363	Hydrophilic surface: 77.352

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

MMs02828093
PUBCHEM-ZINC01855578