MMsINC Database Search


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

MMsINC code: MMs03541711

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N1(CCCCC1)\C=C\c1ccccc1

InChI:

InChI=1/C13H17N/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14/h1,3-4,7-9,12H,2,5-6,10-11H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2691 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.28305	SlogP: 3.1432	Reactive groups: 0

Topological Properties
Globularity: 0.0440871	Sterimol/B1: 2.74701	Sterimol/B2: 3.37166	Sterimol/B3: 3.5561
Sterimol/B4: 4.0736	Sterimol/L: 13.7484

Surface and Volume Properties
Accessible surface: 430.575	Positive charged surface: 287.811	Negative charged surface: 142.764	Volume: 210.375
Hydrophobic surface: 414.694	Hydrophilic surface: 15.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.