MMsINC Database Search


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

MMsINC code: MMs02442871

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

N#CC(C(\C=C/C)C)c1ccccc1

InChI:

InChI=1/C13H15N/c1-3-7-11(2)13(10-14)12-8-5-4-6-9-12/h3-9,11,13H,1-2H3/b7-3-/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2021 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.52251	SlogP: 3.50598	Reactive groups: 0

Topological Properties
Globularity: 0.295956	Sterimol/B1: 2.53854	Sterimol/B2: 3.74317	Sterimol/B3: 3.9942
Sterimol/B4: 7.31056	Sterimol/L: 11.0946

Surface and Volume Properties
Accessible surface: 401.777	Positive charged surface: 234.451	Negative charged surface: 167.326	Volume: 207.75
Hydrophobic surface: 304.447	Hydrophilic surface: 97.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.