PUBCHEM-ZINC05957734

MMsINC code: MMs03460459

• Type: Ionized
• Formula: C₉H₂₄N₂O+2
• SMILES: O(CCC[NH+](C)C)CC[NH+](C)C
• InChI: InChI=1/C9H22N2O/c1-10(2)6-5-8-12-9-7-11(3)4/h5-9H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=29.8225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.304 g/mol
• logS: 0.31805
• SlogP: -2.3179
• Reactive groups: 0

Topological Properties

• Globularity: 0.087561
• Sterimol/B1: 2.52738
• Sterimol/B2: 2.63583
• Sterimol/B3: 4.55649
• Sterimol/B4: 4.73257
• Sterimol/L: 14.011

Surface and Volume Properties

• Accessible surface: 458.654
• Positive charged surface: 453.384
• Negative charged surface: 5.26972
• Volume: 215.125
• Hydrophobic surface: 344.617
• Hydrophilic surface: 114.037

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