NCID-ZINC01676333

MMsINC code: MMs02311551

• Type: Tautomer
• Formula: C₉H₂₄N₂+2
• SMILES: [NH+](CCC[NH3+])(CCC)CCC
• InChI: InChI=1/C9H22N2/c1-3-7-11(8-4-2)9-5-6-10/h3-10H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=20.5222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.305 g/mol
• logS: -0.39074
• SlogP: -0.6767
• Reactive groups: 0

Topological Properties

• Globularity: 0.114016
• Sterimol/B1: 2.05462
• Sterimol/B2: 2.90372
• Sterimol/B3: 3.31912
• Sterimol/B4: 8.9177
• Sterimol/L: 11.9574

Surface and Volume Properties

• Accessible surface: 441.218
• Positive charged surface: 384.026
• Negative charged surface: 57.1919
• Volume: 203.75
• Hydrophobic surface: 304.675
• Hydrophilic surface: 136.543

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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