ACROSORGANICS-ZINC00025103

MMsINC code: MMs00002797

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH3+]CC[NH+]1CCCC1
• InChI: InChI=1/C6H14N2/c7-3-6-8-4-1-2-5-8/h1-7H2/p+2

Potential Energy
Epot(MMFF94)=45.8667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.31661
• SlogP: -2.093
• Reactive groups: 0

Topological Properties

• Globularity: 0.116226
• Sterimol/B1: 2.50092
• Sterimol/B2: 2.8193
• Sterimol/B3: 2.99767
• Sterimol/B4: 4.47801
• Sterimol/L: 10.5217

Surface and Volume Properties

• Accessible surface: 327.446
• Positive charged surface: 308.846
• Negative charged surface: 18.5997
• Volume: 139.875
• Hydrophobic surface: 216.399
• Hydrophilic surface: 111.047

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