ASINEX-ZINC06677801

MMsINC code: MMs00442192

• Type: Tautomer
• Formula: C₈H₂₀N₂+2
• SMILES: [NH2+](CC)C1CC[NH+](CC1)C
• InChI: InChI=1/C8H18N2/c1-3-9-8-4-6-10(2)7-5-8/h8-9H,3-7H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=18.4684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.08618
• SlogP: -1.7532
• Reactive groups: 0

Topological Properties

• Globularity: 0.0823124
• Sterimol/B1: 2.74778
• Sterimol/B2: 3.07985
• Sterimol/B3: 3.58223
• Sterimol/B4: 3.85993
• Sterimol/L: 12.3966

Surface and Volume Properties

• Accessible surface: 375.193
• Positive charged surface: 342.541
• Negative charged surface: 32.6521
• Volume: 174.375
• Hydrophobic surface: 276.92
• Hydrophilic surface: 98.273

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