ACROSORGANICS-ZINC04262233

MMsINC code: MMs00017345

• Type: Ionized
• Formula: C₈H₂₂N₄+2
• SMILES: [NH2+]1CCNCC[NH2+]CCNCC1
• InChI: InChI=1/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2/p+2

Potential Energy
Epot(MMFF94)=49.8877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.292 g/mol
• logS: 1.24164
• SlogP: -3.694
• Reactive groups: 0

Topological Properties

• Globularity: 0.158489
• Sterimol/B1: 2.54433
• Sterimol/B2: 2.94315
• Sterimol/B3: 3.32198
• Sterimol/B4: 5.93403
• Sterimol/L: 9.65412

Surface and Volume Properties

• Accessible surface: 386.016
• Positive charged surface: 386.016
• Negative charged surface: 0
• Volume: 197.75
• Hydrophobic surface: 294.457
• Hydrophilic surface: 91.559

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 0