PUBCHEM-ZINC06190844

MMsINC code: MMs03591077

• Type: Neutral
• Formula: C₃₄H₃₆FN₃O₂
• SMILES: Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)c1ccc(cc1)C(C)C)C(=O)NC1CCCCC1
• InChI: InChI=1/C34H36FN3O2/c1-23(2)24-15-19-29(20-16-24)38(34(40)31-22-21-30(37-31)25-9-5-3-6-10-25)32(26-13-17-27(35)18-14-26)33(39)36-28-11-7-4-8-12-28/h3,5-6,9-10,13-23,28,32,37H,4,7-8,11-12H2,1-2H3,(H,36,39)/t32-/m1/s1

Potential Energy
Epot(MMFF94)=191.383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.679 g/mol
• logS: -9.45115
• SlogP: 7.8767
• Reactive groups: 0

Topological Properties

• Globularity: 0.147104
• Sterimol/B1: 4.08196
• Sterimol/B2: 5.01229
• Sterimol/B3: 6.46106
• Sterimol/B4: 6.94532
• Sterimol/L: 18.9624

Surface and Volume Properties

• Accessible surface: 798.442
• Positive charged surface: 493.458
• Negative charged surface: 304.984
• Volume: 534.375
• Hydrophobic surface: 713.657
• Hydrophilic surface: 84.785

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