PUBCHEM-ZINC03838411

MMsINC code: MMs03077561

• Type: Neutral
• Formula: C₂₃H₂₆F₂N₆O₄
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CCN(C(=O)c2n(ccc2)C)C1C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C23H26F2N6O4/c1-29-9-2-5-18(29)21(33)31-11-8-16(19(31)22(34)30-10-3-4-17(30)20(26)32)28-23(35)27-15-7-6-13(24)12-14(15)25/h2,5-7,9,12,16-17,19H,3-4,8,10-11H2,1H3,(H2,26,32)(H2,27,28,35)/t16-,17+,19-/m0/s1

Potential Energy
Epot(MMFF94)=125.984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.495 g/mol
• logS: -3.59091
• SlogP: 1.5436
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933961
• Sterimol/B1: 2.58146
• Sterimol/B2: 5.11402
• Sterimol/B3: 5.42041
• Sterimol/B4: 7.16912
• Sterimol/L: 19.4191

Surface and Volume Properties

• Accessible surface: 740.009
• Positive charged surface: 469.659
• Negative charged surface: 270.35
• Volume: 427.75
• Hydrophobic surface: 558.476
• Hydrophilic surface: 181.533

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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