PUBCHEM-ZINC03870441

MMsINC code: MMs03079599

• Type: Ionized
• Formula: C₂₈H₄₄N₄O₂+2
• SMILES: O=C1NC2=C(C=C1)C([NH2+]CCCCCCCCCC[NH2+]C1C3=C(NC(=O)C=C3)CCC1)CCC2
• InChI: InChI=1/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/p+2/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=28.0838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.686 g/mol
• logS: -5.62858
• SlogP: 2.2192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0236704
• Sterimol/B1: 2.67933
• Sterimol/B2: 3.47392
• Sterimol/B3: 5.52146
• Sterimol/B4: 5.5771
• Sterimol/L: 28.263

Surface and Volume Properties

• Accessible surface: 888.083
• Positive charged surface: 673.078
• Negative charged surface: 215.006
• Volume: 501.25
• Hydrophobic surface: 698.132
• Hydrophilic surface: 189.951

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• 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: 0