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MMsINC code: MMs02162836

Type: Ionized
Formula: C₁₃H₂₂N₂O₂+2

SMILES:

O1CC[NH+](CC1)CCOc1ccc(cc1)C[NH3+]

InChI:

InChI=1/C13H20N2O2/c14-11-12-1-3-13(4-2-12)17-10-7-15-5-8-16-9-6-15/h1-4H,5-11,14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1025 kcal/mol

Physical Properties
Molecular Weight: 238.331 g/mol	logS: -1.24077	SlogP: -1.0112	Reactive groups: 0

Topological Properties
Globularity: 0.0736291	Sterimol/B1: 2.48656	Sterimol/B2: 3.72166	Sterimol/B3: 3.94812
Sterimol/B4: 5.02096	Sterimol/L: 15.5618

Surface and Volume Properties
Accessible surface: 503.144	Positive charged surface: 426.414	Negative charged surface: 76.7307	Volume: 250.75
Hydrophobic surface: 388.002	Hydrophilic surface: 115.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs02162835
MAYBRIDGE-ZINC04277392