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MMsINC code: MMs02312393

Type: Ionized
Formula: C₁₁H₂₆N₂O₂+2

SMILES:

O(C(=O)CCC[NH+](C)C)CC[N+](C)(C)C

InChI:

InChI=1/C11H25N2O2/c1-12(2)8-6-7-11(14)15-10-9-13(3,4)5/h6-10H2,1-5H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2785 kcal/mol

Physical Properties
Molecular Weight: 218.341 g/mol	logS: 0.27659	SlogP: -0.8395	Reactive groups: 1

Topological Properties
Globularity: 0.0518013	Sterimol/B1: 2.6163	Sterimol/B2: 2.71371	Sterimol/B3: 4.02375
Sterimol/B4: 4.50333	Sterimol/L: 16.069

Surface and Volume Properties
Accessible surface: 502.967	Positive charged surface: 473.578	Negative charged surface: 29.389	Volume: 253.25
Hydrophobic surface: 353.265	Hydrophilic surface: 149.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02312392
NCID-ZINC01677401