ASINEX-ZINC06667699

MMsINC code: MMs00441930

• Type: Ionized
• Formula: C₈H₂₀N₂O+2
• SMILES: OC1CC[NH+](CC1)CCC[NH3+]
• InChI: InChI=1/C8H18N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-7,9H2/p+2

Potential Energy
Epot(MMFF94)=21.5603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.261 g/mol
• logS: 0.31738
• SlogP: -2.342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0851581
• Sterimol/B1: 2.57086
• Sterimol/B2: 2.78095
• Sterimol/B3: 3.65358
• Sterimol/B4: 4.76682
• Sterimol/L: 13.0094

Surface and Volume Properties

• Accessible surface: 386.332
• Positive charged surface: 347.644
• Negative charged surface: 38.6886
• Volume: 180.5
• Hydrophobic surface: 234.85
• Hydrophilic surface: 151.482

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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