TYGER-ZINC04204184

MMsINC code: MMs03950666

• Type: Ionized
• Formula: C₁₀H₂₅N₃+2
• SMILES: [NH3+]CCCCCC[NH+]1CCNCC1
• InChI: InChI=1/C10H23N3/c11-5-3-1-2-4-8-13-9-6-12-7-10-13/h12H,1-11H2/p+2

Potential Energy
Epot(MMFF94)=44.4768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.331 g/mol
• logS: 0.14613
• SlogP: -1.7232
• Reactive groups: 0

Topological Properties

• Globularity: 0.041052
• Sterimol/B1: 2.57218
• Sterimol/B2: 2.92067
• Sterimol/B3: 3.61272
• Sterimol/B4: 4.67006
• Sterimol/L: 15.7666

Surface and Volume Properties

• Accessible surface: 468.056
• Positive charged surface: 443.346
• Negative charged surface: 24.7104
• Volume: 221.25
• Hydrophobic surface: 334.679
• Hydrophilic surface: 133.377

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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