ASINEX-ZINC00781737

MMsINC code: MMs00161520

• Type: Tautomer
• Formula: C₈H₁₈N₂+2
• SMILES: [NH2+]1CC[NH+](CC1)CC(C)=C
• InChI: InChI=1/C8H16N2/c1-8(2)7-10-5-3-9-4-6-10/h9H,1,3-7H2,2H3/p+2

Potential Energy
Epot(MMFF94)=65.8948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.246 g/mol
• logS: 0.13139
• SlogP: -1.9756
• Reactive groups: 0

Topological Properties

• Globularity: 0.188426
• Sterimol/B1: 2.26548
• Sterimol/B2: 3.16597
• Sterimol/B3: 4.45611
• Sterimol/B4: 4.49572
• Sterimol/L: 10.4858

Surface and Volume Properties

• Accessible surface: 366.417
• Positive charged surface: 312.189
• Negative charged surface: 54.2277
• Volume: 170.5
• Hydrophobic surface: 255.543
• Hydrophilic surface: 110.874

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