NCID-ZINC01765108

MMsINC code: MMs02369339

• Type: Tautomer
• Formula: C₈H₂₂N₂+2
• SMILES: [NH2+]([NH3+])C(CCCCCC)C
• InChI: InChI=1/C8H22N2/c1-3-4-5-6-7-8(2)10-9/h8H,3-7,10H2,1-2,9H3/q+2/t8-/m0/s1

Potential Energy
Epot(MMFF94)=77.107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: -2.13012
• SlogP: 0.0656
• Reactive groups: 0

Topological Properties

• Globularity: 0.0717897
• Sterimol/B1: 2.92711
• Sterimol/B2: 3.13438
• Sterimol/B3: 3.52721
• Sterimol/B4: 4.16676
• Sterimol/L: 13.5548

Surface and Volume Properties

• Accessible surface: 402.436
• Positive charged surface: 346.799
• Negative charged surface: 55.6364
• Volume: 182.375
• Hydrophobic surface: 271.445
• Hydrophilic surface: 130.991

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