PUBCHEM-ZINC01348505

MMsINC code: MMs02798409

• Type: Neutral
• Formula: C₁₉H₂₀FN₃O₂
• SMILES: Fc1cc(NC(=O)N2C3CC(O)(CC2CC3)c2cccnc2)ccc1
• InChI: InChI=1/C19H20FN3O2/c20-14-4-1-5-15(9-14)22-18(24)23-16-6-7-17(23)11-19(25,10-16)13-3-2-8-21-12-13/h1-5,8-9,12,16-17,25H,6-7,10-11H2,(H,22,24)/t16-,17+,19-

Potential Energy
Epot(MMFF94)=328.19 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.386 g/mol
• logS: -3.02916
• SlogP: 3.5787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0952614
• Sterimol/B1: 2.49655
• Sterimol/B2: 3.56726
• Sterimol/B3: 4.59634
• Sterimol/B4: 5.32651
• Sterimol/L: 16.6908

Surface and Volume Properties

• Accessible surface: 543.462
• Positive charged surface: 346.168
• Negative charged surface: 197.294
• Volume: 305.5
• Hydrophobic surface: 452.417
• Hydrophilic surface: 91.045

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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