ASINEX-ZINC02557094

MMsINC code: MMs00274758

• Type: Tautomer
• Formula: C₈H₂₀N₂+2
• SMILES: [NH3+]CCCC[NH+]1CCCC1
• InChI: InChI=1/C8H18N2/c9-5-1-2-6-10-7-3-4-8-10/h1-9H2/p+2

Potential Energy
Epot(MMFF94)=19.6548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.08693
• SlogP: -1.3128
• Reactive groups: 0

Topological Properties

• Globularity: 0.0657437
• Sterimol/B1: 2.36718
• Sterimol/B2: 2.92469
• Sterimol/B3: 2.94896
• Sterimol/B4: 4.59385
• Sterimol/L: 13.0853

Surface and Volume Properties

• Accessible surface: 389.434
• Positive charged surface: 362.986
• Negative charged surface: 26.4475
• Volume: 173.125
• Hydrophobic surface: 277.852
• Hydrophilic surface: 111.582

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