PUBCHEM-ZINC06511204

MMsINC code: MMs03776316

• Type: Neutral
• Formula: C₃₂H₄₁FN₄O₂
• SMILES: Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)CCCN(CC)CC)C(=O)NC1CCCCC1
• InChI: InChI=1/C32H41FN4O2/c1-3-36(4-2)22-11-23-37(32(39)29-21-20-28(35-29)24-12-7-5-8-13-24)30(25-16-18-26(33)19-17-25)31(38)34-27-14-9-6-10-15-27/h5,7-8,12-13,16-21,27,30,35H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,34,38)/t30-/m0/s1

Potential Energy
Epot(MMFF94)=185.949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.704 g/mol
• logS: -6.87701
• SlogP: 6.2806
• Reactive groups: 0

Topological Properties

• Globularity: 0.134024
• Sterimol/B1: 2.68067
• Sterimol/B2: 4.04002
• Sterimol/B3: 6.49051
• Sterimol/B4: 10.8557
• Sterimol/L: 18.9539

Surface and Volume Properties

• Accessible surface: 839.012
• Positive charged surface: 533.003
• Negative charged surface: 306.009
• Volume: 534.25
• Hydrophobic surface: 747.474
• Hydrophilic surface: 91.538

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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