ACROSORGANICS-ZINC01666988

MMsINC code: MMs00010450

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH2+]1CC([NH2+]CC1C)C
• InChI: InChI=1/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/p+2/t5-,6+

Potential Energy
Epot(MMFF94)=67.8951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.1211
• SlogP: -2.0962
• Reactive groups: 0

Topological Properties

• Globularity: 0.139165
• Sterimol/B1: 2.93759
• Sterimol/B2: 2.9907
• Sterimol/B3: 3.66894
• Sterimol/B4: 3.71193
• Sterimol/L: 9.81192

Surface and Volume Properties

• Accessible surface: 317.424
• Positive charged surface: 279.106
• Negative charged surface: 38.3184
• Volume: 138.375
• Hydrophobic surface: 204.415
• Hydrophilic surface: 113.009

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1