ACROSORGANICS-ZINC00152261

MMsINC code: MMs00004553

• Type: Neutral
• Formula: C₆H₁₁N₂+
• SMILES: [nH+]1cc([nH]c1CC)C
• InChI: InChI=1/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=5.07607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.168 g/mol
• logS: -0.47216
• SlogP: 0.69959
• Reactive groups: 0

Topological Properties

• Globularity: 0.0912427
• Sterimol/B1: 2.18738
• Sterimol/B2: 2.49627
• Sterimol/B3: 3.40964
• Sterimol/B4: 4.1875
• Sterimol/L: 10.5476

Surface and Volume Properties

• Accessible surface: 315.734
• Positive charged surface: 257.288
• Negative charged surface: 58.4463
• Volume: 125
• Hydrophobic surface: 215.98
• Hydrophilic surface: 99.754

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