IBS-ZINC05219348

MMsINC code: MMs01932633

• Type: Neutral
• Formula: C₂₃H₂₃FN₄O₃
• SMILES: Fc1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1n2c(nc1C)C=CC=C2
• InChI: InChI=1/C23H23FN4O3/c1-14-19(27-11-5-4-6-17(27)25-14)21(29)18-20(15-7-9-16(24)10-8-15)28(13-12-26(2)3)23(31)22(18)30/h4-11,18,20H,12-13H2,1-3H3/t18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=83.5152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.46 g/mol
• logS: -3.65096
• SlogP: 2.43672
• Reactive groups: 0

Topological Properties

• Globularity: 0.119078
• Sterimol/B1: 2.54036
• Sterimol/B2: 4.77386
• Sterimol/B3: 6.11536
• Sterimol/B4: 7.85691
• Sterimol/L: 16.8221

Surface and Volume Properties

• Accessible surface: 662.605
• Positive charged surface: 404.72
• Negative charged surface: 257.885
• Volume: 392.625
• Hydrophobic surface: 553.858
• Hydrophilic surface: 108.747

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