PUBCHEM-ZINC06074530

MMsINC code: MMs03527240

• Type: Neutral
• Formula: C₃₅H₃₈FN₃O₂
• SMILES: Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)c1ccc(cc1)C1CCCCC1)C(=O)NC(C)(C)C
• InChI: InChI=1/C35H38FN3O2/c1-35(2,3)38-33(40)32(27-14-18-28(36)19-15-27)39(29-20-16-25(17-21-29)24-10-6-4-7-11-24)34(41)31-23-22-30(37-31)26-12-8-5-9-13-26/h5,8-9,12-24,32,37H,4,6-7,10-11H2,1-3H3,(H,38,40)/t32-/m1/s1

Potential Energy
Epot(MMFF94)=340.575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.706 g/mol
• logS: -10.4053
• SlogP: 8.2668
• Reactive groups: 0

Topological Properties

• Globularity: 0.0967605
• Sterimol/B1: 3.79866
• Sterimol/B2: 3.93571
• Sterimol/B3: 6.08605
• Sterimol/B4: 7.94395
• Sterimol/L: 20.934

Surface and Volume Properties

• Accessible surface: 797.08
• Positive charged surface: 489.599
• Negative charged surface: 307.481
• Volume: 538
• Hydrophobic surface: 731.642
• Hydrophilic surface: 65.438

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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