AURORAFEINCHEMIE-ZINC03999791

MMsINC code: MMs00460234

• Type: Neutral
• Formula: C₂₅H₃₃FN₂O₃
• SMILES: Fc1ccccc1N1CCN(CC1)CC1C2C(OC1=O)CC1(C(C2)C2(OC2)CCC1)C
• InChI: InChI=1/C25H33FN2O3/c1-24-7-4-8-25(16-30-25)22(24)13-17-18(23(29)31-21(17)14-24)15-27-9-11-28(12-10-27)20-6-3-2-5-19(20)26/h2-3,5-6,17-18,21-22H,4,7-16H2,1H3/t17-,18-,21-,22-,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=186.073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.548 g/mol
• logS: -4.62316
• SlogP: 3.4747
• Reactive groups: 1

Topological Properties

• Globularity: 0.086702
• Sterimol/B1: 3.60233
• Sterimol/B2: 4.54365
• Sterimol/B3: 5.03456
• Sterimol/B4: 5.83685
• Sterimol/L: 18.0908

Surface and Volume Properties

• Accessible surface: 665.223
• Positive charged surface: 445.091
• Negative charged surface: 220.132
• Volume: 413
• Hydrophobic surface: 569.635
• Hydrophilic surface: 95.588

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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