MMsINC Database Search


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MMsINC code: MMs00821070

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCCCC1C

InChI:

InChI=1/C13H18N2O2/c1-11-4-2-3-9-14(11)10-12-5-7-13(8-6-12)15(16)17/h5-8,11H,2-4,9-10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2158 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.10353	SlogP: 1.8185	Reactive groups: 0

Topological Properties
Globularity: 0.131287	Sterimol/B1: 2.0883	Sterimol/B2: 3.64774	Sterimol/B3: 3.7562
Sterimol/B4: 6.79677	Sterimol/L: 13.856

Surface and Volume Properties
Accessible surface: 458.291	Positive charged surface: 288.548	Negative charged surface: 169.743	Volume: 239.75
Hydrophobic surface: 347.707	Hydrophilic surface: 110.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00821069
CHEMBRIDGE-ZINC04988962