ALFAAESAR-ZINC02381215

MMsINC code: MMs00022924

• Type: Tautomer
• Formula: C₅H₁₄N₂+2
• SMILES: [NH2+]1CCC([NH3+])CC1
• InChI: InChI=1/C5H12N2/c6-5-1-3-7-4-2-5/h5,7H,1-4,6H2/p+2

Potential Energy
Epot(MMFF94)=13.896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.181 g/mol
• logS: 0.44756
• SlogP: -2.0459
• Reactive groups: 0

Topological Properties

• Globularity: 0.20676
• Sterimol/B1: 2.37625
• Sterimol/B2: 2.57475
• Sterimol/B3: 3.09907
• Sterimol/B4: 4.90284
• Sterimol/L: 8.4645

Surface and Volume Properties

• Accessible surface: 289.201
• Positive charged surface: 278.323
• Negative charged surface: 10.8781
• Volume: 118.125
• Hydrophobic surface: 164.514
• Hydrophilic surface: 124.687

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