MMsINC Database Search


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

MMsINC code: MMs03336130

Type: Neutral
Formula: C₂₁H₃₉NO₃

SMILES:

OC1(CCCCC1)C(C(OCCN(CC)CC)=O)C1CCCCCC1

InChI:

InChI=1/C21H39NO3/c1-3-22(4-2)16-17-25-20(23)19(18-12-8-5-6-9-13-18)21(24)14-10-7-11-15-21/h18-19,24H,3-17H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.756 kcal/mol

Physical Properties
Molecular Weight: 353.547 g/mol	logS: -4.89259	SlogP: 4.1532	Reactive groups: 0

Topological Properties
Globularity: 0.107927	Sterimol/B1: 2.70295	Sterimol/B2: 3.58704	Sterimol/B3: 3.96079
Sterimol/B4: 9.13977	Sterimol/L: 15.5165

Surface and Volume Properties
Accessible surface: 628.7	Positive charged surface: 502.368	Negative charged surface: 126.332	Volume: 377.25
Hydrophobic surface: 560.653	Hydrophilic surface: 68.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03336131
PUBCHEM-ZINC05649985