CHEMDIV-ZINC03657514

MMsINC code: MMs00915267

• Type: Neutral
• Formula: C₂₆H₃₂FN₃O₃
• SMILES: Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)NCC1N(CCC1)CC
• InChI: InChI=1/C26H32FN3O3/c1-3-29-14-6-7-20(29)17-28-25(31)23-21-8-4-5-9-22(21)26(32)30(15-16-33-2)24(23)18-10-12-19(27)13-11-18/h4-5,8-13,20,23-24H,3,6-7,14-17H2,1-2H3,(H,28,31)/t20-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=110.342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.558 g/mol
• logS: -4.63902
• SlogP: 3.4488
• Reactive groups: 0

Topological Properties

• Globularity: 0.155767
• Sterimol/B1: 2.59531
• Sterimol/B2: 5.35694
• Sterimol/B3: 5.71898
• Sterimol/B4: 7.19341
• Sterimol/L: 17.5209

Surface and Volume Properties

• Accessible surface: 742.068
• Positive charged surface: 535.198
• Negative charged surface: 206.87
• Volume: 443
• Hydrophobic surface: 675.348
• Hydrophilic surface: 66.72

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1