MMsINC Database Search


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

MMsINC code: MMs03207128

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

N#CC\C=C(\CCc1ccccc1)/C

InChI:

InChI=1/C13H15N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,6-8H,5,9-10H2,1H3/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.061 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.33769	SlogP: 3.47915	Reactive groups: 0

Topological Properties
Globularity: 0.0659182	Sterimol/B1: 2.13043	Sterimol/B2: 3.06531	Sterimol/B3: 3.34708
Sterimol/B4: 7.24965	Sterimol/L: 12.391

Surface and Volume Properties
Accessible surface: 432.221	Positive charged surface: 254.027	Negative charged surface: 178.194	Volume: 211
Hydrophobic surface: 339.464	Hydrophilic surface: 92.757

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