ALFAAESAR-ZINC05239875

MMsINC code: MMs00025776

• Type: Tautomer
• Formula: C₇H₁₈N₂+2
• SMILES: [NH2+]1CCC[NH+](CC1)CC
• InChI: InChI=1/C7H16N2/c1-2-9-6-3-4-8-5-7-9/h8H,2-7H2,1H3/p+2

Potential Energy
Epot(MMFF94)=51.1928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: 0.11559
• SlogP: -2.1417
• Reactive groups: 0

Topological Properties

• Globularity: 0.153532
• Sterimol/B1: 2.74638
• Sterimol/B2: 3.30664
• Sterimol/B3: 3.8679
• Sterimol/B4: 4.11942
• Sterimol/L: 10.501

Surface and Volume Properties

• Accessible surface: 338.466
• Positive charged surface: 309.547
• Negative charged surface: 28.919
• Volume: 156
• Hydrophobic surface: 242.868
• Hydrophilic surface: 95.598

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