MMsINC Database Search


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

MMsINC code: MMs02300288

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[NH+]1(CCc2c(C1)cccc2)CCCC

InChI:

InChI=1/C13H19N/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14/h4-7H,2-3,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9827 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.46001	SlogP: 1.69407	Reactive groups: 0

Topological Properties
Globularity: 0.0532796	Sterimol/B1: 2.5749	Sterimol/B2: 3.40588	Sterimol/B3: 3.55817
Sterimol/B4: 5.27206	Sterimol/L: 14.6863

Surface and Volume Properties
Accessible surface: 439.135	Positive charged surface: 326.094	Negative charged surface: 113.041	Volume: 219.375
Hydrophobic surface: 396.253	Hydrophilic surface: 42.882

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

MMs02300289
NCID-ZINC01663977