AURORAFEINCHEMIE-ZINC02598942

MMsINC code: MMs00455141

• Type: Ionized
• Formula: C₈H₁₉N₂+
• SMILES: [NH+]1(CCCC1CNC)CC
• InChI: InChI=1/C8H18N2/c1-3-10-6-4-5-8(10)7-9-2/h8-9H,3-7H2,1-2H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=28.4445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.254 g/mol
• logS: -0.11057
• SlogP: -0.727
• Reactive groups: 0

Topological Properties

• Globularity: 0.107633
• Sterimol/B1: 2.51777
• Sterimol/B2: 2.76311
• Sterimol/B3: 3.1996
• Sterimol/B4: 6.46299
• Sterimol/L: 11.1722

Surface and Volume Properties

• Accessible surface: 372.613
• Positive charged surface: 328.885
• Negative charged surface: 43.7276
• Volume: 172.375
• Hydrophobic surface: 311.582
• Hydrophilic surface: 61.031

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1