PUBCHEM-ZINC05957924

MMsINC code: MMs03460721

• Type: Ionized
• Formula: C₉H₂₄N₂O₂+2
• SMILES: O(CC[NH+](C)C)COCC[NH+](C)C
• InChI: InChI=1/C9H22N2O2/c1-10(2)5-7-12-9-13-8-6-11(3)4/h5-9H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=34.563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.303 g/mol
• logS: 0.67168
• SlogP: -2.7339
• Reactive groups: 0

Topological Properties

• Globularity: 0.11311
• Sterimol/B1: 2.15312
• Sterimol/B2: 3.08045
• Sterimol/B3: 3.97145
• Sterimol/B4: 6.01458
• Sterimol/L: 13.5487

Surface and Volume Properties

• Accessible surface: 453.655
• Positive charged surface: 449.701
• Negative charged surface: 3.95422
• Volume: 220.125
• Hydrophobic surface: 325.853
• Hydrophilic surface: 127.802

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