IBS-ZINC01808363

MMsINC code: MMs01776107

• Type: Neutral
• Formula: C₂₃H₂₄F₂N₂O₃
• SMILES: Fc1ccccc1C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccc(F)cc1
• InChI: InChI=1/C23H24F2N2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,19-20H,3-4,13-14H2,1-2H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=79.5925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.452 g/mol
• logS: -4.90321
• SlogP: 3.3536
• Reactive groups: 0

Topological Properties

• Globularity: 0.106177
• Sterimol/B1: 2.72471
• Sterimol/B2: 5.53106
• Sterimol/B3: 6.03585
• Sterimol/B4: 6.51561
• Sterimol/L: 17.5102

Surface and Volume Properties

• Accessible surface: 676.173
• Positive charged surface: 370.295
• Negative charged surface: 305.878
• Volume: 385.75
• Hydrophobic surface: 539.785
• Hydrophilic surface: 136.388

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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