ACROSORGANICS-ZINC01662337

MMsINC code: MMs00010356

• Type: Tautomer
• Formula: C₆H₂₂N₄+4
• SMILES: [NH+](CC[NH3+])(CC[NH3+])CC[NH3+]
• InChI: InChI=1/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2/p+4

Potential Energy
Epot(MMFF94)=146.771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.27 g/mol
• logS: 1.53505
• SlogP: -5.403
• Reactive groups: 0

Topological Properties

• Globularity: 0.128038
• Sterimol/B1: 2.5505
• Sterimol/B2: 3.3558
• Sterimol/B3: 4.91209
• Sterimol/B4: 6.04051
• Sterimol/L: 10.1074

Surface and Volume Properties

• Accessible surface: 411.554
• Positive charged surface: 409.963
• Negative charged surface: 1.59062
• Volume: 178.75
• Hydrophobic surface: 149.647
• Hydrophilic surface: 261.907

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: 1