MMsINC Database Search


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MMsINC code: MMs02333196

Type: Neutral
Formula: C₁₃H₁₉N₂O+

SMILES:

O=C(N1CCCCC1)c1ccc([n+](c1)C)C

InChI:

InChI=1/C13H19N2O/c1-11-6-7-12(10-14(11)2)13(16)15-8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1313 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.10404	SlogP: 1.80482	Reactive groups: 0

Topological Properties
Globularity: 0.0777154	Sterimol/B1: 2.71591	Sterimol/B2: 3.28273	Sterimol/B3: 3.34541
Sterimol/B4: 5.24037	Sterimol/L: 13.2408

Surface and Volume Properties
Accessible surface: 448.858	Positive charged surface: 351.634	Negative charged surface: 97.2234	Volume: 228.125
Hydrophobic surface: 372.92	Hydrophilic surface: 75.938

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.