MMsINC Database Search


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

MMsINC code: MMs02350243

Type: Neutral
Formula: C₁₀H₁₅N₂O+

SMILES:

O=C(N)c1cc[n+](cc1)CCCC

InChI:

InChI=1/C10H14N2O/c1-2-3-6-12-7-4-9(5-8-12)10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H-,11,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0791 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -1.29268	SlogP: 1.1395	Reactive groups: 0

Topological Properties
Globularity: 0.0666221	Sterimol/B1: 2.18142	Sterimol/B2: 3.04	Sterimol/B3: 4.18484
Sterimol/B4: 4.25382	Sterimol/L: 14.1833

Surface and Volume Properties
Accessible surface: 404.484	Positive charged surface: 297.002	Negative charged surface: 107.482	Volume: 189.5
Hydrophobic surface: 244.701	Hydrophilic surface: 159.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.