PUBCHEM-ZINC03870439

MMsINC code: MMs03079597

• 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+

Potential Energy
Epot(MMFF94)=28.0834 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: 0.0104666
• Sterimol/B1: 2.55632
• Sterimol/B2: 3.39342
• Sterimol/B3: 3.79007
• Sterimol/B4: 7.23667
• Sterimol/L: 28.2217

Surface and Volume Properties

• Accessible surface: 893.137
• Positive charged surface: 676.784
• Negative charged surface: 216.353
• Volume: 495.375
• Hydrophobic surface: 705.25
• Hydrophilic surface: 187.887

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