NCID-ZINC01731257

MMsINC code: MMs02354174

• Type: Neutral
• Formula: C₁₂H₂₈N₂+2
• SMILES: [NH+](=C\C([NH2+]CCCC)(C)C)/CCCC
• InChI: InChI=1/C12H26N2/c1-5-7-9-13-11-12(3,4)14-10-8-6-2/h11,14H,5-10H2,1-4H3/p+2/b13-11+

Potential Energy
Epot(MMFF94)=44.4292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.37 g/mol
• logS: -2.17884
• SlogP: 0.08
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506736
• Sterimol/B1: 2.29759
• Sterimol/B2: 3.60149
• Sterimol/B3: 3.65588
• Sterimol/B4: 5.11301
• Sterimol/L: 18.1403

Surface and Volume Properties

• Accessible surface: 524.431
• Positive charged surface: 429.748
• Negative charged surface: 94.6831
• Volume: 252
• Hydrophobic surface: 415.624
• Hydrophilic surface: 108.807

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