ACROSORGANICS-ZINC04262233

MMsINC code: MMs00017344

• Type: Tautomer
• Formula: C₈H₂₄N₄+4
• SMILES: [NH2+]1CC[NH2+]CC[NH2+]CC[NH2+]CC1
• InChI: InChI=1/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2/p+4

Potential Energy
Epot(MMFF94)=198.209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.308 g/mol
• logS: 1.29042
• SlogP: -5.7464
• Reactive groups: 0

Topological Properties

• Globularity: 0.165479
• Sterimol/B1: 2.57675
• Sterimol/B2: 3.25774
• Sterimol/B3: 4.3906
• Sterimol/B4: 5.37205
• Sterimol/L: 10.1784

Surface and Volume Properties

• Accessible surface: 389.099
• Positive charged surface: 389.099
• Negative charged surface: 0
• Volume: 206.25
• Hydrophobic surface: 226.265
• Hydrophilic surface: 162.834

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 4
• 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: 0