MMsINC Database Search


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

MMsINC code: MMs00437640

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O1CCCC1CNCc1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C18H23NO2/c1-2-20-18-10-9-14-6-3-4-8-16(14)17(18)13-19-12-15-7-5-11-21-15/h3-4,6,8-10,15,19H,2,5,7,11-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0261 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -4.07587	SlogP: 3.7735	Reactive groups: 0

Topological Properties
Globularity: 0.0810663	Sterimol/B1: 2.30047	Sterimol/B2: 3.34367	Sterimol/B3: 3.89083
Sterimol/B4: 11.0859	Sterimol/L: 14.279

Surface and Volume Properties
Accessible surface: 570.391	Positive charged surface: 403.456	Negative charged surface: 156.115	Volume: 298.875
Hydrophobic surface: 520.557	Hydrophilic surface: 49.834

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

MMs00437641
ASINEX-ZINC05019257