MMsINC Database Search


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

MMsINC code: MMs01529942

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+](Cc1ccccc1N1CCCC1)C

InChI:

InChI=1/C12H18N2/c1-13-10-11-6-2-3-7-12(11)14-8-4-5-9-14/h2-3,6-7,13H,4-5,8-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6336 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.58078	SlogP: 1.2464	Reactive groups: 0

Topological Properties
Globularity: 0.145086	Sterimol/B1: 1.97564	Sterimol/B2: 3.3423	Sterimol/B3: 3.39748
Sterimol/B4: 8.87883	Sterimol/L: 10.5806

Surface and Volume Properties
Accessible surface: 427.576	Positive charged surface: 339.329	Negative charged surface: 88.247	Volume: 216.875
Hydrophobic surface: 365.568	Hydrophilic surface: 62.008

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

MMs01529943
ENAMINE-ZINC03888902