CHEMDIV-ZINC04762579

MMsINC code: MMs00949278

• Type: Neutral
• Formula: C₂₆H₄₁FN₄O₂
• SMILES: Fc1ccccc1N1CCN(CC1)CCCNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
• InChI: InChI=1/C26H41FN4O2/c1-19(2)24(29-25(32)21-11-9-20(3)10-12-21)26(33)28-13-6-14-30-15-17-31(18-16-30)23-8-5-4-7-22(23)27/h4-5,7-8,19-21,24H,6,9-18H2,1-3H3,(H,28,33)(H,29,32)/t20-,21+,24-/m1/s1

Potential Energy
Epot(MMFF94)=164.751 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.638 g/mol
• logS: -5.3014
• SlogP: 3.4211
• Reactive groups: 0

Topological Properties

• Globularity: 0.0353743
• Sterimol/B1: 2.58219
• Sterimol/B2: 3.72635
• Sterimol/B3: 4.84237
• Sterimol/B4: 6.1541
• Sterimol/L: 23.8008

Surface and Volume Properties

• Accessible surface: 785.505
• Positive charged surface: 582.578
• Negative charged surface: 202.927
• Volume: 467.25
• Hydrophobic surface: 669.055
• Hydrophilic surface: 116.45

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: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0