OAKWOOD-ZINC04312827

MMsINC code: MMs02553106

• Type: Tautomer
• Formula: C₁₀H₂₂N₂+2
• SMILES: [NH2+]1CCC([NH2+]C2CCCC2)CC1
• InChI: InChI=1/C10H20N2/c1-2-4-9(3-1)12-10-5-7-11-8-6-10/h9-12H,1-8H2/p+2

Potential Energy
Epot(MMFF94)=25.5153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.3 g/mol
• logS: -0.58394
• SlogP: -0.7818
• Reactive groups: 0

Topological Properties

• Globularity: 0.120697
• Sterimol/B1: 2.49135
• Sterimol/B2: 3.07699
• Sterimol/B3: 4.2086
• Sterimol/B4: 4.57793
• Sterimol/L: 11.9929

Surface and Volume Properties

• Accessible surface: 397.741
• Positive charged surface: 356.151
• Negative charged surface: 41.5904
• Volume: 198.875
• Hydrophobic surface: 328.491
• Hydrophilic surface: 69.25

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