NCID-ZINC01671171

MMsINC code: MMs02307145

• Type: Ionized
• Formula: C₉H₂₂N₂O+2
• SMILES: O=C(CC[NH+](C)C)CC[NH+](C)C
• InChI: InChI=1/C9H20N2O/c1-10(2)7-5-9(12)6-8-11(3)4/h5-8H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=19.4278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.288 g/mol
• logS: 0.56727
• SlogP: -2.3753
• Reactive groups: 1

Topological Properties

• Globularity: 0.0421562
• Sterimol/B1: 2.42221
• Sterimol/B2: 2.70829
• Sterimol/B3: 2.96939
• Sterimol/B4: 4.5838
• Sterimol/L: 14.5498

Surface and Volume Properties

• Accessible surface: 441.574
• Positive charged surface: 413.261
• Negative charged surface: 28.3135
• Volume: 205.375
• Hydrophobic surface: 293.976
• Hydrophilic surface: 147.598

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