ASINEX-ZINC00279386

MMsINC code: MMs00106816

• Type: Tautomer
• Formula: C₈H₂₀N₂+2
• SMILES: [NH3+]CC[NH+]1CC(CCC1)C
• InChI: InChI=1/C8H18N2/c1-8-3-2-5-10(7-8)6-4-9/h8H,2-7,9H2,1H3/p+2/t8-/m1/s1

Potential Energy
Epot(MMFF94)=46.2269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.08693
• SlogP: -1.4569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0898174
• Sterimol/B1: 2.48623
• Sterimol/B2: 2.92701
• Sterimol/B3: 3.02055
• Sterimol/B4: 5.79186
• Sterimol/L: 11.9427

Surface and Volume Properties

• Accessible surface: 374.512
• Positive charged surface: 341.439
• Negative charged surface: 33.0722
• Volume: 171.875
• Hydrophobic surface: 253.545
• Hydrophilic surface: 120.967

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1