MMsINC Database Search


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

MMsINC code: MMs03523946

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N1(CCCCC1c1ccc(cc1)C)C

InChI:

InChI=1/C13H19N/c1-11-6-8-12(9-7-11)13-5-3-4-10-14(13)2/h6-9,13H,3-5,10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.664 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.4844	SlogP: 3.24732	Reactive groups: 0

Topological Properties
Globularity: 0.128758	Sterimol/B1: 3.16036	Sterimol/B2: 3.82248	Sterimol/B3: 3.9031
Sterimol/B4: 4.58248	Sterimol/L: 12.9479

Surface and Volume Properties
Accessible surface: 419.839	Positive charged surface: 319.304	Negative charged surface: 100.535	Volume: 216
Hydrophobic surface: 419.372	Hydrophilic surface: 0.46699999999998

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

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

MMs03523947
PUBCHEM-ZINC06071109