MMsINC Database Search


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

MMsINC code: MMs03327299

Type: Ionized
Formula: C₁₀H₁₉N₂O+

SMILES:

O=C(NC1CC1)C[NH+]1CCCCC1

InChI:

InChI=1/C10H18N2O/c13-10(11-9-4-5-9)8-12-6-2-1-3-7-12/h9H,1-8H2,(H,11,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9774 kcal/mol

Physical Properties
Molecular Weight: 183.275 g/mol	logS: -0.94314	SlogP: -0.6662	Reactive groups: 0

Topological Properties
Globularity: 0.0760714	Sterimol/B1: 3.1855	Sterimol/B2: 3.24026	Sterimol/B3: 3.45466
Sterimol/B4: 4.21711	Sterimol/L: 13.6215

Surface and Volume Properties
Accessible surface: 425.485	Positive charged surface: 341.077	Negative charged surface: 84.4074	Volume: 201.75
Hydrophobic surface: 321.426	Hydrophilic surface: 104.059

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:

Parent related molecule:

MMs03327298
PUBCHEM-ZINC05624777