NCID-ZINC05328385

MMsINC code: MMs02451504

• Type: Neutral
• Formula: C₂₉H₄₂N₆O₆
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CCCC1C(=O)NCC(=O)N
• InChI: InChI=1/C29H42N6O6/c1-17(2)13-21(34-28(40)41-29(3,4)5)25(37)33-22(14-18-15-31-20-10-7-6-9-19(18)20)27(39)35-12-8-11-23(35)26(38)32-16-24(30)36/h6-7,9-10,15,17,21-23,31H,8,11-14,16H2,1-5H3,(H2,30,36)(H,32,38)(H,33,37)(H,34,40)/t21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=152.999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.691 g/mol
• logS: -5.74291
• SlogP: 1.72707
• Reactive groups: 0

Topological Properties

• Globularity: 0.0635382
• Sterimol/B1: 2.38363
• Sterimol/B2: 3.25895
• Sterimol/B3: 5.16031
• Sterimol/B4: 11.0632
• Sterimol/L: 19.9606

Surface and Volume Properties

• Accessible surface: 855.742
• Positive charged surface: 592.66
• Negative charged surface: 260.085
• Volume: 543.875
• Hydrophobic surface: 528.944
• Hydrophilic surface: 326.798

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 2
• Oprea's lead like rule: 0