PUBCHEM-ZINC05793196

MMsINC code: MMs03388418

• Type: Ionized
• Formula: C₈H₁₅N₂+
• SMILES: [NH3+]CCn1cc(cc1C)C
• InChI: InChI=1/C8H14N2/c1-7-5-8(2)10(6-7)4-3-9/h5-6H,3-4,9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=12.6665 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.222 g/mol
• logS: 0.13706
• SlogP: 0.61324
• Reactive groups: 0

Topological Properties

• Globularity: 0.0810102
• Sterimol/B1: 2.51773
• Sterimol/B2: 2.6089
• Sterimol/B3: 3.06583
• Sterimol/B4: 5.93032
• Sterimol/L: 11.1394

Surface and Volume Properties

• Accessible surface: 364.598
• Positive charged surface: 279.799
• Negative charged surface: 84.799
• Volume: 162.375
• Hydrophobic surface: 263.889
• Hydrophilic surface: 100.709

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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