ASINEX-ZINC04309502

MMsINC code: MMs00323888

• Type: Neutral
• Formula: C₂₄H₂₇FN₂O₃
• SMILES: Fc1ccc(cc1)C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C24H27FN2O3/c1-4-26(5-2)14-15-27-21(17-10-12-19(25)13-11-17)20(23(29)24(27)30)22(28)18-8-6-16(3)7-9-18/h6-13,21,29H,4-5,14-15H2,1-3H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=91.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.489 g/mol
• logS: -5.18381
• SlogP: 4.14972
• Reactive groups: 1

Topological Properties

• Globularity: 0.13192
• Sterimol/B1: 3.16835
• Sterimol/B2: 4.68834
• Sterimol/B3: 6.2871
• Sterimol/B4: 6.38557
• Sterimol/L: 17.6343

Surface and Volume Properties

• Accessible surface: 670.462
• Positive charged surface: 413.715
• Negative charged surface: 256.746
• Volume: 400.625
• Hydrophobic surface: 528.556
• Hydrophilic surface: 141.906

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