ANALYTICONDISCOVERY-ZINC03840469

MMsINC code: MMs00027269

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₅
• SMILES: O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)C4NCCC4)C3)C2=O)cc1
• InChI: InChI=1/C26H30N4O5/c1-34-17-6-7-18(23(14-17)35-2)15-5-8-20-19(12-15)26(33)30-11-9-16(13-22(30)25(32)29-20)28-24(31)21-4-3-10-27-21/h5-8,12,14,16,21-22,27H,3-4,9-11,13H2,1-2H3,(H,28,31)(H,29,32)/t16-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=145.604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.549 g/mol
• logS: -5.34736
• SlogP: 2.1643
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541977
• Sterimol/B1: 2.27611
• Sterimol/B2: 4.21969
• Sterimol/B3: 4.52817
• Sterimol/B4: 7.92179
• Sterimol/L: 23.344

Surface and Volume Properties

• Accessible surface: 770.772
• Positive charged surface: 575.953
• Negative charged surface: 189.872
• Volume: 446.125
• Hydrophobic surface: 608.898
• Hydrophilic surface: 161.874

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0