ENAMINE-ZINC03430023

MMsINC code: MMs01436939

• Type: Neutral
• Formula: C₁₇H₂₀FN₃O₃
• SMILES: Fc1ccc(cc1)C(NC(=O)CN1C(=O)C(NC1=O)(C)C1CC1)C
• InChI: InChI=1/C17H20FN3O3/c1-10(11-3-7-13(18)8-4-11)19-14(22)9-21-15(23)17(2,12-5-6-12)20-16(21)24/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H,19,22)(H,20,24)/t10-,17-/m0/s1

Potential Energy
Epot(MMFF94)=47.8841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.363 g/mol
• logS: -3.55307
• SlogP: 1.8189
• Reactive groups: 0

Topological Properties

• Globularity: 0.0843913
• Sterimol/B1: 2.01532
• Sterimol/B2: 4.00262
• Sterimol/B3: 4.72989
• Sterimol/B4: 5.92192
• Sterimol/L: 16.9385

Surface and Volume Properties

• Accessible surface: 579.903
• Positive charged surface: 334.293
• Negative charged surface: 245.61
• Volume: 309.25
• Hydrophobic surface: 382.166
• Hydrophilic surface: 197.737

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