ANALYTICONDISCOVERY-ZINC05433666

MMsINC code: MMs00037474

• Type: Neutral
• Formula: C₂₃H₂₆FN₅O₄
• SMILES: Fc1cc(ccc1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1n(ccc1)C
• InChI: InChI=1/C23H26FN5O4/c1-27-10-4-8-18(27)23(33)28-11-12-29(22(32)15-5-2-6-16(24)13-15)19(14-28)21(31)26-17-7-3-9-25-20(17)30/h2,4-6,8,10,13,17,19H,3,7,9,11-12,14H2,1H3,(H,25,30)(H,26,31)/t17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=217.532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.49 g/mol
• logS: -3.09099
• SlogP: 0.885
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587409
• Sterimol/B1: 2.25531
• Sterimol/B2: 2.56545
• Sterimol/B3: 4.35024
• Sterimol/B4: 12.497
• Sterimol/L: 17.804

Surface and Volume Properties

• Accessible surface: 714.495
• Positive charged surface: 475.104
• Negative charged surface: 239.391
• Volume: 411
• Hydrophobic surface: 559.567
• Hydrophilic surface: 154.928

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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