OAKWOOD-ZINC04290714

MMsINC code: MMs02551340

• Type: Tautomer
• Formula: C₉H₂₄N₂+2
• SMILES: [NH2+](C(C)(C)C)CC[NH2+]C(C)C
• InChI: InChI=1/C9H22N2/c1-8(2)10-6-7-11-9(3,4)5/h8,10-11H,6-7H2,1-5H3/p+2

Potential Energy
Epot(MMFF94)=54.5853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.305 g/mol
• logS: -0.71169
• SlogP: -0.6799
• Reactive groups: 0

Topological Properties

• Globularity: 0.0916342
• Sterimol/B1: 2.60244
• Sterimol/B2: 3.28289
• Sterimol/B3: 3.54907
• Sterimol/B4: 4.67698
• Sterimol/L: 13.4586

Surface and Volume Properties

• Accessible surface: 429.289
• Positive charged surface: 345.439
• Negative charged surface: 83.8502
• Volume: 203.75
• Hydrophobic surface: 295.718
• Hydrophilic surface: 133.571

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