AURORAFEINCHEMIE-ZINC02409592

MMsINC code: MMs00453168

• Type: Neutral
• Formula: C₁₈H₂₄F₃N₃O₃
• SMILES: FC(F)(F)c1cc(N2CCN(CC2)C(=O)NC(C(CC)C)C(O)=O)ccc1
• InChI: InChI=1/C18H24F3N3O3/c1-3-12(2)15(16(25)26)22-17(27)24-9-7-23(8-10-24)14-6-4-5-13(11-14)18(19,20)21/h4-6,11-12,15H,3,7-10H2,1-2H3,(H,22,27)(H,25,26)/t12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=127.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.402 g/mol
• logS: -3.66729
• SlogP: 3.3478
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863001
• Sterimol/B1: 2.81116
• Sterimol/B2: 3.34769
• Sterimol/B3: 5.258
• Sterimol/B4: 6.32542
• Sterimol/L: 17.2592

Surface and Volume Properties

• Accessible surface: 620.408
• Positive charged surface: 355.513
• Negative charged surface: 264.895
• Volume: 343.375
• Hydrophobic surface: 359.505
• Hydrophilic surface: 260.903

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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