ASINEX-ZINC04756200

MMsINC code: MMs00369901

• Type: Neutral
• Formula: C₂₄H₂₅FN₂O₄
• SMILES: Fc1ccccc1C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C24H25FN2O4/c1-16-6-8-17(9-7-16)22(28)20-21(18-4-2-3-5-19(18)25)27(24(30)23(20)29)11-10-26-12-14-31-15-13-26/h2-9,20-21H,10-15H2,1H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=104.476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.472 g/mol
• logS: -4.71921
• SlogP: 2.51332
• Reactive groups: 0

Topological Properties

• Globularity: 0.0768145
• Sterimol/B1: 3.57606
• Sterimol/B2: 3.60802
• Sterimol/B3: 5.0917
• Sterimol/B4: 8.266
• Sterimol/L: 18.5779

Surface and Volume Properties

• Accessible surface: 693.008
• Positive charged surface: 430.094
• Negative charged surface: 262.914
• Volume: 399.125
• Hydrophobic surface: 581.641
• Hydrophilic surface: 111.367

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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