ACROSORGANICS-ZINC01662337

MMsINC code: MMs00010357

• Type: Ionized
• Formula: C₆H₂₁N₄+3
• SMILES: [NH3+]CCN(CC[NH3+])CC[NH3+]
• InChI: InChI=1/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2/p+3

Potential Energy
Epot(MMFF94)=69.3502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.262 g/mol
• logS: 1.51066
• SlogP: -3.9859
• Reactive groups: 0

Topological Properties

• Globularity: 0.125868
• Sterimol/B1: 2.54785
• Sterimol/B2: 3.36509
• Sterimol/B3: 3.38913
• Sterimol/B4: 7.29015
• Sterimol/L: 10.523

Surface and Volume Properties

• Accessible surface: 404.003
• Positive charged surface: 401.42
• Negative charged surface: 2.58324
• Volume: 174.75
• Hydrophobic surface: 159.806
• Hydrophilic surface: 244.197

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• 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