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MMsINC code: MMs02826008

Type: Ionized
Formula: C₁₃H₂₉N₂O+

SMILES:

O=C(NC(CC)(C)C)C([NH+](CC)CC)CC

InChI:

InChI=1/C13H28N2O/c1-7-11(15(9-3)10-4)12(16)14-13(5,6)8-2/h11H,7-10H2,1-6H3,(H,14,16)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9869 kcal/mol

Physical Properties
Molecular Weight: 229.388 g/mol	logS: -2.00341	SlogP: 0.9945	Reactive groups: 0

Topological Properties
Globularity: 0.182648	Sterimol/B1: 2.43846	Sterimol/B2: 4.07584	Sterimol/B3: 4.66087
Sterimol/B4: 6.87893	Sterimol/L: 13.2667

Surface and Volume Properties
Accessible surface: 504.863	Positive charged surface: 379.813	Negative charged surface: 125.051	Volume: 272.875
Hydrophobic surface: 370.279	Hydrophilic surface: 134.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02826007
PUBCHEM-ZINC01851757