CHEMDIV-ZINC04762772

MMsINC code: MMs00949373

• Type: Neutral
• Formula: C₂₇H₄₃FN₄O₂
• SMILES: Fc1ccccc1N1CCN(CC1)CCCNC(=O)C(NC(=O)C1CCC(CC1)C)C(CC)C
• InChI: InChI=1/C27H43FN4O2/c1-4-21(3)25(30-26(33)22-12-10-20(2)11-13-22)27(34)29-14-7-15-31-16-18-32(19-17-31)24-9-6-5-8-23(24)28/h5-6,8-9,20-22,25H,4,7,10-19H2,1-3H3,(H,29,34)(H,30,33)/t20-,21-,22+,25+/m1/s1

Potential Energy
Epot(MMFF94)=163.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.665 g/mol
• logS: -5.81662
• SlogP: 3.8112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0399665
• Sterimol/B1: 2.15856
• Sterimol/B2: 4.07889
• Sterimol/B3: 5.08767
• Sterimol/B4: 6.97693
• Sterimol/L: 23.7248

Surface and Volume Properties

• Accessible surface: 807.733
• Positive charged surface: 597.216
• Negative charged surface: 210.517
• Volume: 490.125
• Hydrophobic surface: 686.333
• Hydrophilic surface: 121.4

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 0