MMsINC Database Search


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

MMsINC code: MMs00488610

Type: Neutral
Formula: C₁₃H₂₁NO₂

SMILES:

O(CCN(CC)CC)c1ccccc1OC

InChI:

InChI=1/C13H21NO2/c1-4-14(5-2)10-11-16-13-9-7-6-8-12(13)15-3/h6-9H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.788 kcal/mol

Physical Properties
Molecular Weight: 223.316 g/mol	logS: -2.03795	SlogP: 2.4158	Reactive groups: 0

Topological Properties
Globularity: 0.0724038	Sterimol/B1: 2.79438	Sterimol/B2: 3.35669	Sterimol/B3: 4.09283
Sterimol/B4: 6.59313	Sterimol/L: 13.1226

Surface and Volume Properties
Accessible surface: 489.821	Positive charged surface: 372.47	Negative charged surface: 117.351	Volume: 241.625
Hydrophobic surface: 435.921	Hydrophilic surface: 53.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00488611
CHEMBLOCK-ZINC00050098