PUBCHEM-ZINC06822155

MMsINC code: MMs03868072

• Type: Neutral
• Formula: C₃₃H₃₄FN₃O₂
• SMILES: Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)c1ccc(cc1)CC)C(=O)NC1CCCCC1
• InChI: InChI=1/C33H34FN3O2/c1-2-23-13-19-28(20-14-23)37(33(39)30-22-21-29(36-30)24-9-5-3-6-10-24)31(25-15-17-26(34)18-16-25)32(38)35-27-11-7-4-8-12-27/h3,5-6,9-10,13-22,27,31,36H,2,4,7-8,11-12H2,1H3,(H,35,38)/t31-/m1/s1

Potential Energy
Epot(MMFF94)=184.941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.652 g/mol
• logS: -8.93593
• SlogP: 7.31567
• Reactive groups: 0

Topological Properties

• Globularity: 0.158992
• Sterimol/B1: 3.66199
• Sterimol/B2: 4.86191
• Sterimol/B3: 6.75256
• Sterimol/B4: 7.11895
• Sterimol/L: 18.8984

Surface and Volume Properties

• Accessible surface: 788.134
• Positive charged surface: 486.802
• Negative charged surface: 301.332
• Volume: 516.5
• Hydrophobic surface: 714.506
• Hydrophilic surface: 73.628

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0