NCID-ZINC04544237

MMsINC code: MMs02391039

• Type: Neutral
• Formula: C₂₈H₃₈N₆O₆
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C28H38N6O6/c1-17(2)12-22(26(30)38)34-28(40)23(14-18-6-4-3-5-7-18)33-25(37)16-31-24(36)15-32-27(39)21(29)13-19-8-10-20(35)11-9-19/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=154.508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.648 g/mol
• logS: -5.10695
• SlogP: -0.76196
• Reactive groups: 0

Topological Properties

• Globularity: 0.038136
• Sterimol/B1: 2.51208
• Sterimol/B2: 3.49674
• Sterimol/B3: 6.74324
• Sterimol/B4: 8.35355
• Sterimol/L: 26.2654

Surface and Volume Properties

• Accessible surface: 919.465
• Positive charged surface: 593.622
• Negative charged surface: 325.843
• Volume: 528.125
• Hydrophobic surface: 541.827
• Hydrophilic surface: 377.638

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0