ENAMINE-ZINC03482271

MMsINC code: MMs01466721

• Type: Neutral
• Formula: C₂₃H₂₁FN₂O₃
• SMILES: Fc1ccc(cc1)C(NC(=O)COC(=O)c1c2CCCc2nc2c1cccc2)C
• InChI: InChI=1/C23H21FN2O3/c1-14(15-9-11-16(24)12-10-15)25-21(27)13-29-23(28)22-17-5-2-3-7-19(17)26-20-8-4-6-18(20)22/h2-3,5,7,9-12,14H,4,6,8,13H2,1H3,(H,25,27)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=92.7456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.43 g/mol
• logS: -5.4914
• SlogP: 3.99224
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524582
• Sterimol/B1: 2.44556
• Sterimol/B2: 3.63312
• Sterimol/B3: 5.30819
• Sterimol/B4: 8.26065
• Sterimol/L: 18.4671

Surface and Volume Properties

• Accessible surface: 685.17
• Positive charged surface: 393.075
• Negative charged surface: 286.609
• Volume: 369.625
• Hydrophobic surface: 573.48
• Hydrophilic surface: 111.69

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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