MMsINC Database Search


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

MMsINC code: MMs03459630

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N#CC(Cc1ccc(cc1)CC)(C)C

InChI:

InChI=1/C13H17N/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8366 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -3.07188	SlogP: 3.34122	Reactive groups: 0

Topological Properties
Globularity: 0.102296	Sterimol/B1: 2.87519	Sterimol/B2: 3.58029	Sterimol/B3: 3.62367
Sterimol/B4: 3.62418	Sterimol/L: 14.2819

Surface and Volume Properties
Accessible surface: 422.457	Positive charged surface: 255.536	Negative charged surface: 166.92	Volume: 214.875
Hydrophobic surface: 301.775	Hydrophilic surface: 120.682

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.