PUBCHEM-ZINC02582058

MMsINC code: MMs02904140

• Type: Ionized
• Formula: C₇H₂₀N₂O+2
• SMILES: O(CCC[NH3+])CC[NH+](C)C
• InChI: InChI=1/C7H18N2O/c1-9(2)5-7-10-6-3-4-8/h3-8H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=21.9351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.25 g/mol
• logS: 0.52458
• SlogP: -2.2205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0950402
• Sterimol/B1: 2.02391
• Sterimol/B2: 3.60606
• Sterimol/B3: 3.87971
• Sterimol/B4: 4.70245
• Sterimol/L: 12.8797

Surface and Volume Properties

• Accessible surface: 405.005
• Positive charged surface: 398.785
• Negative charged surface: 6.21942
• Volume: 178.75
• Hydrophobic surface: 267.161
• Hydrophilic surface: 137.844

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