MMsINC Database Search


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

MMsINC code: MMs00057287

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH3+]Cc1cc(N2CCCCC2)ccc1

InChI:

InChI=1/C12H18N2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5844 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.70697	SlogP: 1.6852	Reactive groups: 0

Topological Properties
Globularity: 0.114478	Sterimol/B1: 2.52463	Sterimol/B2: 3.35131	Sterimol/B3: 3.63791
Sterimol/B4: 6.2574	Sterimol/L: 11.8142

Surface and Volume Properties
Accessible surface: 431.457	Positive charged surface: 352.905	Negative charged surface: 78.5515	Volume: 213.375
Hydrophobic surface: 339.489	Hydrophilic surface: 91.968

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

MMs00057288
APOLLO-ZINC04272165