MMsINC Database Search


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

MMsINC code: MMs01890001

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O1c2c(OCC1CN1CCN(CC1)CCC)cccc2

InChI:

InChI=1/C16H24N2O2/c1-2-7-17-8-10-18(11-9-17)12-14-13-19-15-5-3-4-6-16(15)20-14/h3-6,14H,2,7-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9662 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.10808	SlogP: 1.854	Reactive groups: 0

Topological Properties
Globularity: 0.0600776	Sterimol/B1: 3.6699	Sterimol/B2: 3.85149	Sterimol/B3: 3.89038
Sterimol/B4: 5.62923	Sterimol/L: 17.4775

Surface and Volume Properties
Accessible surface: 551.653	Positive charged surface: 435.001	Negative charged surface: 116.652	Volume: 287
Hydrophobic surface: 513.182	Hydrophilic surface: 38.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01890002
IBS-ZINC04729451