AURORAFEINCHEMIE-ZINC03999803

MMsINC code: MMs00460248

• Type: Neutral
• Formula: C₂₅H₃₃FN₂O₃
• SMILES: Fc1ccccc1N1CCN(CC1)CC1C2C(OC1=O)CC1=CCCC(C)C1(C)C2O
• InChI: InChI=1/C25H33FN2O3/c1-16-6-5-7-17-14-21-22(23(29)25(16,17)2)18(24(30)31-21)15-27-10-12-28(13-11-27)20-9-4-3-8-19(20)26/h3-4,7-9,16,18,21-23,29H,5-6,10-15H2,1-2H3/t16-,18+,21+,22+,23-,25+/m0/s1

Potential Energy
Epot(MMFF94)=191.503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.548 g/mol
• logS: -3.92212
• SlogP: 3.2327
• Reactive groups: 0

Topological Properties

• Globularity: 0.095572
• Sterimol/B1: 2.21485
• Sterimol/B2: 2.89931
• Sterimol/B3: 4.99546
• Sterimol/B4: 7.77636
• Sterimol/L: 18.5461

Surface and Volume Properties

• Accessible surface: 660.504
• Positive charged surface: 451.626
• Negative charged surface: 208.878
• Volume: 412.75
• Hydrophobic surface: 519.159
• Hydrophilic surface: 141.345

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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