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MMsINC code: MMs02343083

Type: Ionized
Formula: C₁₀H₂₆N₂O₂+2

SMILES:

OC(C(O)CC[NH+](C)C)CC[NH+](C)C

InChI:

InChI=1/C10H24N2O2/c1-11(2)7-5-9(13)10(14)6-8-12(3)4/h9-10,13-14H,5-8H2,1-4H3/p+2/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0941 kcal/mol

Physical Properties
Molecular Weight: 206.33 g/mol	logS: 0.664	SlogP: -3.2226	Reactive groups: 0

Topological Properties
Globularity: 0.0527925	Sterimol/B1: 2.53147	Sterimol/B2: 3.00064	Sterimol/B3: 4.11244
Sterimol/B4: 4.12498	Sterimol/L: 15.9672

Surface and Volume Properties
Accessible surface: 484.935	Positive charged surface: 456.79	Negative charged surface: 28.1443	Volume: 234.75
Hydrophobic surface: 300.959	Hydrophilic surface: 183.976

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

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:

MMs02343082
NCID-ZINC01717666