NCID-ZINC05339275

MMsINC code: MMs02452363

• Type: Neutral
• Formula: C₂₆H₄₀N₄O₄
• SMILES: O(C)c1c2CC(N(C)C)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C(=O)N\C=C/c(c2)cc1
• InChI: InChI=1/C26H40N4O4/c1-8-17(4)23-26(33)28-20(13-16(2)3)24(31)27-12-11-18-9-10-22(34-7)19(14-18)15-21(30(5)6)25(32)29-23/h9-12,14,16-17,20-21,23H,8,13,15H2,1-7H3,(H,27,31)(H,28,33)(H,29,32)/b12-11-/t17-,20-,21+,23+/m1/s1

Potential Energy
Epot(MMFF94)=206.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.63 g/mol
• logS: -5.08625
• SlogP: 2.33017
• Reactive groups: 0

Topological Properties

• Globularity: 0.072219
• Sterimol/B1: 3.24276
• Sterimol/B2: 3.36053
• Sterimol/B3: 3.88361
• Sterimol/B4: 9.3464
• Sterimol/L: 16.851

Surface and Volume Properties

• Accessible surface: 707.217
• Positive charged surface: 528.415
• Negative charged surface: 178.803
• Volume: 476.5
• Hydrophobic surface: 576.92
• Hydrophilic surface: 130.297

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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