IBS-ZINC05219305

MMsINC code: MMs01932609

• Type: Neutral
• Formula: C₂₃H₂₃FN₄O₃
• SMILES: Fc1ccccc1C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1n2c(nc1C)C=CC=C2
• InChI: InChI=1/C23H23FN4O3/c1-14-19(27-11-7-6-10-17(27)25-14)21(29)18-20(15-8-4-5-9-16(15)24)28(13-12-26(2)3)23(31)22(18)30/h4-11,20,30H,12-13H2,1-3H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=97.3318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.46 g/mol
• logS: -3.75262
• SlogP: 3.06352
• Reactive groups: 1

Topological Properties

• Globularity: 0.0756747
• Sterimol/B1: 2.5125
• Sterimol/B2: 2.66272
• Sterimol/B3: 5.26758
• Sterimol/B4: 8.88017
• Sterimol/L: 18.2965

Surface and Volume Properties

• Accessible surface: 650.849
• Positive charged surface: 415.796
• Negative charged surface: 235.053
• Volume: 389
• Hydrophobic surface: 538.69
• Hydrophilic surface: 112.159

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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