PUBCHEM-ZINC05134443

MMsINC code: MMs03209408

• Type: Ionized
• Formula: C₇H₁₄I₂N+
• SMILES: ICC1[NH2+]C(CCC1)CI
• InChI: InChI=1/C7H13I2N/c8-4-6-2-1-3-7(5-9)10-6/h6-7,10H,1-5H2/p+1/t6-,7+

Potential Energy
Epot(MMFF94)=18.7737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.004 g/mol
• logS: -3.70378
• SlogP: 1.3409
• Reactive groups: 1

Topological Properties

• Globularity: 0.182531
• Sterimol/B1: 2.49845
• Sterimol/B2: 2.64314
• Sterimol/B3: 3.06766
• Sterimol/B4: 7.32275
• Sterimol/L: 9.78629

Surface and Volume Properties

• Accessible surface: 399.18
• Positive charged surface: 205.445
• Negative charged surface: 193.734
• Volume: 202.5
• Hydrophobic surface: 389.031
• Hydrophilic surface: 10.149

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1