MMsINC Database Search


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

MMsINC code: MMs02309568

Type: Neutral
Formula: C₁₂H₂₄N+

SMILES:

[NH3+]C1CCC(CC1)CC1CCCC1

InChI:

InChI=1/C12H23N/c13-12-7-5-11(6-8-12)9-10-3-1-2-4-10/h10-12H,1-9,13H2/p+1/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2174 kcal/mol

Physical Properties
Molecular Weight: 182.331 g/mol	logS: -3.71793	SlogP: 2.3674	Reactive groups: 0

Topological Properties
Globularity: 0.126776	Sterimol/B1: 2.81643	Sterimol/B2: 3.01992	Sterimol/B3: 3.90353
Sterimol/B4: 4.41891	Sterimol/L: 12.7689

Surface and Volume Properties
Accessible surface: 425.553	Positive charged surface: 368.005	Negative charged surface: 57.5477	Volume: 217.25
Hydrophobic surface: 367.191	Hydrophilic surface: 58.362

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

MMs02309569
NCID-ZINC01673767