AURORAFEINCHEMIE-ZINC06666991

MMsINC code: MMs00479423

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=24.5666 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: 0.17416
• Sterimol/B1: 2.38605
• Sterimol/B2: 2.87598
• Sterimol/B3: 3.37618
• Sterimol/B4: 6.7214
• Sterimol/L: 10.064

Surface and Volume Properties

• Accessible surface: 370.664
• Positive charged surface: 326.347
• Negative charged surface: 44.3168
• Volume: 173.5
• Hydrophobic surface: 319.452
• Hydrophilic surface: 51.212

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