AURORAFEINCHEMIE-ZINC06597754

MMsINC code: MMs00477110

• Type: Neutral
• Formula: C₁₉H₂₆FN₃O₃
• SMILES: Fc1ccc(cc1)C(=O)NC(CCC(=O)N)C(=O)NC1CCC(CC1)C
• InChI: InChI=1/C19H26FN3O3/c1-12-2-8-15(9-3-12)22-19(26)16(10-11-17(21)24)23-18(25)13-4-6-14(20)7-5-13/h4-7,12,15-16H,2-3,8-11H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/t12-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=55.9373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.433 g/mol
• logS: -4.34717
• SlogP: 1.8845
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706277
• Sterimol/B1: 3.25573
• Sterimol/B2: 4.38632
• Sterimol/B3: 5.55826
• Sterimol/B4: 5.59544
• Sterimol/L: 17.4673

Surface and Volume Properties

• Accessible surface: 635.091
• Positive charged surface: 408.083
• Negative charged surface: 227.008
• Volume: 345.5
• Hydrophobic surface: 449.164
• Hydrophilic surface: 185.927

Pharmacophoric Properties

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