ENAMINE-ZINC05071679

MMsINC code: MMs01582975

• Type: Ionized
• Formula: C₆H₁₆N₂+2
• SMILES: [NH2+]1CC[N+](CC1)(C)C
• InChI: InChI=1/C6H15N2/c1-8(2)5-3-7-4-6-8/h7H,3-6H2,1-2H3/q+1/p+1

Potential Energy
Epot(MMFF94)=76.8271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.75056
• SlogP: -1.3602
• Reactive groups: 0

Topological Properties

• Globularity: 0.395799
• Sterimol/B1: 2.07713
• Sterimol/B2: 3.62049
• Sterimol/B3: 3.62274
• Sterimol/B4: 4.82991
• Sterimol/L: 8.5607

Surface and Volume Properties

• Accessible surface: 304.562
• Positive charged surface: 304.562
• Negative charged surface: 0
• Volume: 141
• Hydrophobic surface: 201.273
• Hydrophilic surface: 103.289

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