MMsINC Database Search


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

MMsINC code: MMs02644176

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCCCCC1

InChI:

InChI=1/C13H18N2O2/c16-15(17)13-7-5-12(6-8-13)11-14-9-3-1-2-4-10-14/h5-8H,1-4,9-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1754 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.97809	SlogP: 1.8201	Reactive groups: 0

Topological Properties
Globularity: 0.1598	Sterimol/B1: 2.64744	Sterimol/B2: 3.38235	Sterimol/B3: 4.78411
Sterimol/B4: 4.84202	Sterimol/L: 13.8761

Surface and Volume Properties
Accessible surface: 460.639	Positive charged surface: 299.387	Negative charged surface: 161.252	Volume: 238.875
Hydrophobic surface: 361.459	Hydrophilic surface: 99.18

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:

Parent related molecule:

MMs02644175
PUBCHEM-ZINC00239350