PUBCHEM-ZINC05113206

MMsINC code: MMs03201559

• Type: Ionized
• Formula: C₇H₁₈N₂O+2
• SMILES: O=CCC[NH2+]CCCC[NH3+]
• InChI: InChI=1/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2/p+2

Potential Energy
Epot(MMFF94)=10.1317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.234 g/mol
• logS: 0.68193
• SlogP: -1.8391
• Reactive groups: 1

Topological Properties

• Globularity: 0.0376996
• Sterimol/B1: 2.38169
• Sterimol/B2: 2.38215
• Sterimol/B3: 2.90556
• Sterimol/B4: 3.02211
• Sterimol/L: 14.5356

Surface and Volume Properties

• Accessible surface: 396.913
• Positive charged surface: 351.195
• Negative charged surface: 45.7171
• Volume: 167
• Hydrophobic surface: 223.249
• Hydrophilic surface: 173.664

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