ASINEX-ZINC01157130

MMsINC code: MMs00229673

• Type: Neutral
• Formula: C₂₅H₂₉FN₂O₃
• SMILES: Fc1ccc(cc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1ccc(cc1)C(C)C
• InChI: InChI=1/C25H29FN2O3/c1-16(2)17-6-8-18(9-7-17)22-21(23(29)19-10-12-20(26)13-11-19)24(30)25(31)28(22)15-5-14-27(3)4/h6-13,16,22,30H,5,14-15H2,1-4H3/t22-/m1/s1

Potential Energy
Epot(MMFF94)=91.3543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.516 g/mol
• logS: -5.7616
• SlogP: 4.5746
• Reactive groups: 1

Topological Properties

• Globularity: 0.144313
• Sterimol/B1: 2.43824
• Sterimol/B2: 3.91229
• Sterimol/B3: 4.92295
• Sterimol/B4: 10.1998
• Sterimol/L: 17.0431

Surface and Volume Properties

• Accessible surface: 707.165
• Positive charged surface: 473.198
• Negative charged surface: 233.966
• Volume: 419
• Hydrophobic surface: 562.741
• Hydrophilic surface: 144.424

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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