ENAMINE-ZINC05071679

MMsINC code: MMs01582974

• Type: Neutral
• Formula: C₆H₁₅N₂+
• SMILES: [N+]1(CCNCC1)(C)C
• InChI: InChI=1/C6H15N2/c1-8(2)5-3-7-4-6-8/h7H,3-6H2,1-2H3/q+1

Potential Energy
Epot(MMFF94)=66.1451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.2 g/mol
• logS: 0.72617
• SlogP: -0.334
• Reactive groups: 0

Topological Properties

• Globularity: 0.486908
• Sterimol/B1: 1.969
• Sterimol/B2: 3.57673
• Sterimol/B3: 3.57854
• Sterimol/B4: 4.62321
• Sterimol/L: 8.23209

Surface and Volume Properties

• Accessible surface: 292.062
• Positive charged surface: 282.17
• Negative charged surface: 9.89236
• Volume: 131.875
• Hydrophobic surface: 218.66
• Hydrophilic surface: 73.402

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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