NCID-ZINC05500338

MMsINC code: MMs02468545

• Type: Neutral
• Formula: C₃₀H₂₈F₃N₅O₃
• SMILES: FC(F)(F)c1cc(N)c2nc(Nc3ccc(cc3)C(=O)N3CCCCC3C(OCC)=O)c(nc2c1)-c1ccccc1
• InChI: InChI=1/C30H28F3N5O3/c1-2-41-29(40)24-10-6-7-15-38(24)28(39)19-11-13-21(14-12-19)35-27-25(18-8-4-3-5-9-18)36-23-17-20(30(31,32)33)16-22(34)26(23)37-27/h3-5,8-9,11-14,16-17,24H,2,6-7,10,15,34H2,1H3,(H,35,37)/t24-/m0/s1

Potential Energy
Epot(MMFF94)=228.261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.58 g/mol
• logS: -7.31794
• SlogP: 6.5107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0887513
• Sterimol/B1: 2.66812
• Sterimol/B2: 4.86547
• Sterimol/B3: 6.73452
• Sterimol/B4: 9.6622
• Sterimol/L: 18.7601

Surface and Volume Properties

• Accessible surface: 841.616
• Positive charged surface: 489.961
• Negative charged surface: 348.239
• Volume: 501.5
• Hydrophobic surface: 590.528
• Hydrophilic surface: 251.088

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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