ACROSORGANICS-ZINC01587811

MMsINC code: MMs00009628

• Type: Tautomer
• Formula: C₅H₁₆N₂+2
• SMILES: [NH+](CCC[NH3+])(C)C
• InChI: InChI=1/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=20.674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: 0.66722
• SlogP: -2.2371
• Reactive groups: 0

Topological Properties

• Globularity: 0.0988976
• Sterimol/B1: 2.17238
• Sterimol/B2: 2.68118
• Sterimol/B3: 3.00226
• Sterimol/B4: 4.74166
• Sterimol/L: 10.6633

Surface and Volume Properties

• Accessible surface: 322.983
• Positive charged surface: 318.67
• Negative charged surface: 4.3129
• Volume: 133.125
• Hydrophobic surface: 184.331
• Hydrophilic surface: 138.652

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