MMsINC Database Search


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

ASINEX-ZINC02510416

MMsINC code: MMs00274143

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

N(CCc1ccccc1)CCC

InChI:

InChI=1/C11H17N/c1-2-9-12-10-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6118 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -1.71583	SlogP: 2.22867	Reactive groups: 0

Topological Properties
Globularity: 0.0623047	Sterimol/B1: 2.1878	Sterimol/B2: 3.56394	Sterimol/B3: 3.74146
Sterimol/B4: 4.00634	Sterimol/L: 14.719

Surface and Volume Properties
Accessible surface: 423.589	Positive charged surface: 295.849	Negative charged surface: 127.74	Volume: 192.875
Hydrophobic surface: 381.547	Hydrophilic surface: 42.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00274144
ASINEX-ZINC02510416