ALFAAESAR-ZINC01655624

MMsINC code: MMs00021624

• Type: Tautomer
• Formula: C₈H₂₄N₃+3
• SMILES: [NH+](CC[NH2+]CC[NH3+])(CC)CC
• InChI: InChI=1/C8H21N3/c1-3-11(4-2)8-7-10-6-5-9/h10H,3-9H2,1-2H3/p+3

Potential Energy
Epot(MMFF94)=89.3779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.301 g/mol
• logS: 0.47202
• SlogP: -3.2836
• Reactive groups: 0

Topological Properties

• Globularity: 0.0670425
• Sterimol/B1: 2.49683
• Sterimol/B2: 2.67483
• Sterimol/B3: 3.64718
• Sterimol/B4: 6.40722
• Sterimol/L: 13.4939

Surface and Volume Properties

• Accessible surface: 441.59
• Positive charged surface: 397.852
• Negative charged surface: 43.7385
• Volume: 203.25
• Hydrophobic surface: 263.649
• Hydrophilic surface: 177.941

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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