NCID-ZINC01695037

MMsINC code: MMs02326085

• Type: Ionized
• Formula: C₇H₂₀N₂O₂+2
• SMILES: OCC[NH2+]CCC[NH2+]CCO
• InChI: InChI=1/C7H18N2O2/c10-6-4-8-2-1-3-9-5-7-11/h8-11H,1-7H2/p+2

Potential Energy
Epot(MMFF94)=20.7384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.249 g/mol
• logS: 1.12767
• SlogP: -3.5121
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526314
• Sterimol/B1: 2.73766
• Sterimol/B2: 2.96603
• Sterimol/B3: 2.97246
• Sterimol/B4: 3.0744
• Sterimol/L: 14.5909

Surface and Volume Properties

• Accessible surface: 422.424
• Positive charged surface: 388.238
• Negative charged surface: 34.1859
• Volume: 179.75
• Hydrophobic surface: 264.681
• Hydrophilic surface: 157.743

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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