MMsINC Database Search


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

MMsINC code: MMs00275105

Type: Neutral
Formula: C₁₁H₁₄N+

SMILES:

[NH2+](Cc1ccccc1)CC#CC

InChI:

InChI=1/C11H13N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.03849 kcal/mol

Physical Properties
Molecular Weight: 160.24 g/mol	logS: -2.35004	SlogP: 1.03971	Reactive groups: 0

Topological Properties
Globularity: 0.114615	Sterimol/B1: 2.12773	Sterimol/B2: 3.64951	Sterimol/B3: 3.6501
Sterimol/B4: 4.87721	Sterimol/L: 13.865

Surface and Volume Properties
Accessible surface: 419.995	Positive charged surface: 266.968	Negative charged surface: 153.027	Volume: 189.375
Hydrophobic surface: 342.91	Hydrophilic surface: 77.085

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

MMs00275106
ASINEX-ZINC02571627