ENAMINE-ZINC03191878

MMsINC code: MMs01301501

• Type: Neutral
• Formula: C₂₂H₂₂FN₃O₃
• SMILES: Fc1ccc(cc1)C1NC(=O)N\C(=C\N2CCCc3c2cccc3)\C1C(OC)=O
• InChI: InChI=1/C22H22FN3O3/c1-29-21(27)19-17(13-26-12-4-6-14-5-2-3-7-18(14)26)24-22(28)25-20(19)15-8-10-16(23)11-9-15/h2-3,5,7-11,13,19-20H,4,6,12H2,1H3,(H2,24,25,28)/b17-13+/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=133.413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.434 g/mol
• logS: -4.42621
• SlogP: 3.35847
• Reactive groups: 0

Topological Properties

• Globularity: 0.258194
• Sterimol/B1: 2.06517
• Sterimol/B2: 2.50527
• Sterimol/B3: 5.8514
• Sterimol/B4: 11.0682
• Sterimol/L: 13.6648

Surface and Volume Properties

• Accessible surface: 603.113
• Positive charged surface: 381.458
• Negative charged surface: 221.655
• Volume: 362
• Hydrophobic surface: 489.738
• Hydrophilic surface: 113.375

Pharmacophoric Properties

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