CHEMDIV-ZINC00727897

MMsINC code: MMs00858271

• Type: Neutral
• Formula: C₂₂H₂₃FN₂O₃
• SMILES: Fc1ccc(cc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C22H23FN2O3/c1-24(2)13-6-14-25-19(15-7-4-3-5-8-15)18(21(27)22(25)28)20(26)16-9-11-17(23)12-10-16/h3-5,7-12,18-19H,6,13-14H2,1-2H3/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=74.3325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.435 g/mol
• logS: -4.15558
• SlogP: 2.8244
• Reactive groups: 0

Topological Properties

• Globularity: 0.108105
• Sterimol/B1: 2.39039
• Sterimol/B2: 4.31872
• Sterimol/B3: 4.6053
• Sterimol/B4: 9.75644
• Sterimol/L: 17.6542

Surface and Volume Properties

• Accessible surface: 649.029
• Positive charged surface: 397.036
• Negative charged surface: 251.993
• Volume: 371
• Hydrophobic surface: 552.461
• Hydrophilic surface: 96.568

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