NCID-ZINC01655620

MMsINC code: MMs02294197

• Type: Tautomer
• Formula: C₅H₁₆N₂+2
• SMILES: [NH2+](CCC[NH3+])CC
• InChI: InChI=1/C5H14N2/c1-2-7-5-3-4-6/h7H,2-6H2,1H3/p+2

Potential Energy
Epot(MMFF94)=12.6626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: 0.47096
• SlogP: -1.7983
• Reactive groups: 0

Topological Properties

• Globularity: 0.0621171
• Sterimol/B1: 2.12727
• Sterimol/B2: 2.38082
• Sterimol/B3: 2.38382
• Sterimol/B4: 3.11528
• Sterimol/L: 11.9862

Surface and Volume Properties

• Accessible surface: 333.826
• Positive charged surface: 307.523
• Negative charged surface: 26.3022
• Volume: 134.5
• Hydrophobic surface: 194.384
• Hydrophilic surface: 139.442

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