ANALYTICONDISCOVERY-ZINC04201143

MMsINC code: MMs00029796

• Type: Neutral
• Formula: C₂₆H₃₃N₅O₆
• SMILES: O=C1N2C(CC(NC(=O)C3CCN(CC3)C(=O)C)C2)C(=O)NC2C1N(CC2)C(=O)C(O)c1ccccc1
• InChI: InChI=1/C26H33N5O6/c1-15(32)29-10-7-17(8-11-29)23(34)27-18-13-20-24(35)28-19-9-12-30(21(19)25(36)31(20)14-18)26(37)22(33)16-5-3-2-4-6-16/h2-6,17-22,33H,7-14H2,1H3,(H,27,34)(H,28,35)/t18-,19-,20+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=218.802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.579 g/mol
• logS: -2.86706
• SlogP: -0.741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769674
• Sterimol/B1: 2.42527
• Sterimol/B2: 4.27604
• Sterimol/B3: 6.67305
• Sterimol/B4: 8.07452
• Sterimol/L: 20.0729

Surface and Volume Properties

• Accessible surface: 777.237
• Positive charged surface: 533.193
• Negative charged surface: 244.045
• Volume: 466.875
• Hydrophobic surface: 569.121
• Hydrophilic surface: 208.116

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0