PUBCHEM-ZINC06380457

MMsINC code: MMs03694365

• Type: Ionized
• Formula: C₈H₂₂N₂+2
• SMILES: [NH2+](C(C)C)CC[NH2+]CCC
• InChI: InChI=1/C8H20N2/c1-4-5-9-6-7-10-8(2)3/h8-10H,4-7H2,1-3H3/p+2

Potential Energy
Epot(MMFF94)=41.3214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: -0.25904
• SlogP: -1.0684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0456674
• Sterimol/B1: 2.76388
• Sterimol/B2: 3.08344
• Sterimol/B3: 3.25699
• Sterimol/B4: 3.77985
• Sterimol/L: 14.6922

Surface and Volume Properties

• Accessible surface: 417.183
• Positive charged surface: 351.973
• Negative charged surface: 65.2104
• Volume: 187.25
• Hydrophobic surface: 297.383
• Hydrophilic surface: 119.8

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