PUBCHEM-ZINC05996278

MMsINC code: MMs03480248

• Type: Ionized
• Formula: C₅H₁₄N₂+2
• SMILES: [NH2+](C\C=C\C[NH3+])C
• InChI: InChI=1/C5H12N2/c1-7-5-3-2-4-6/h2-3,7H,4-6H2,1H3/p+2/b3-2+

Potential Energy
Epot(MMFF94)=1.88606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.181 g/mol
• logS: 0.49412
• SlogP: -2.0223
• Reactive groups: 0

Topological Properties

• Globularity: 0.0850566
• Sterimol/B1: 2.41958
• Sterimol/B2: 2.86181
• Sterimol/B3: 2.96203
• Sterimol/B4: 3.53621
• Sterimol/L: 11.1188

Surface and Volume Properties

• Accessible surface: 326.588
• Positive charged surface: 307.877
• Negative charged surface: 18.7108
• Volume: 127
• Hydrophobic surface: 157.716
• Hydrophilic surface: 168.872

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