MMsINC Database Search


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

MMsINC code: MMs00063840

Type: Neutral
Formula: C₂₀H₃₂N₂O₂

SMILES:

Oc1cc(CN2CCCCCC2)c(O)cc1CN1CCCCCC1

InChI:

InChI=1/C20H32N2O2/c23-19-14-18(16-22-11-7-3-4-8-12-22)20(24)13-17(19)15-21-9-5-1-2-6-10-21/h13-14,23-24H,1-12,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8346 kcal/mol

Physical Properties
Molecular Weight: 332.488 g/mol	logS: -2.31572	SlogP: 4.3826	Reactive groups: 0

Topological Properties
Globularity: 0.105855	Sterimol/B1: 2.36457	Sterimol/B2: 2.72454	Sterimol/B3: 5.25601
Sterimol/B4: 6.64937	Sterimol/L: 15.9127

Surface and Volume Properties
Accessible surface: 574.47	Positive charged surface: 456.949	Negative charged surface: 117.521	Volume: 347
Hydrophobic surface: 490.773	Hydrophilic surface: 83.697

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00063841
ASINEX-ZINC00045062