PUBCHEM-ZINC05957692

MMsINC code: MMs03460422

• Type: Ionized
• Formula: C₈H₁₉N₃+2
• SMILES: [NH+](CCC[NH2+]CCC#N)(C)C
• InChI: InChI=1/C8H17N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-4,6-8H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=27.5057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.261 g/mol
• logS: 0.33235
• SlogP: -2.00192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500999
• Sterimol/B1: 2.20826
• Sterimol/B2: 2.55695
• Sterimol/B3: 3.2121
• Sterimol/B4: 4.64439
• Sterimol/L: 15.1694

Surface and Volume Properties

• Accessible surface: 420.298
• Positive charged surface: 367.625
• Negative charged surface: 52.6734
• Volume: 188.875
• Hydrophobic surface: 245.977
• Hydrophilic surface: 174.321

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