NIH-ZINC04093440

MMsINC code: MMs02530975

• Type: Neutral
• Formula: C₂₇H₂₈FN₅O₃
• SMILES: Fc1cc(N(C(C(=O)NC2CCCC2)c2ccncc2)C(=O)CCC(=O)Nc2cccnc2)ccc1
• InChI: InChI=1/C27H28FN5O3/c28-20-5-3-9-23(17-20)33(25(35)11-10-24(34)31-22-8-4-14-30-18-22)26(19-12-15-29-16-13-19)27(36)32-21-6-1-2-7-21/h3-5,8-9,12-18,21,26H,1-2,6-7,10-11H2,(H,31,34)(H,32,36)/t26-/m1/s1

Potential Energy
Epot(MMFF94)=151.942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.551 g/mol
• logS: -3.91634
• SlogP: 4.2632
• Reactive groups: 0

Topological Properties

• Globularity: 0.0844386
• Sterimol/B1: 2.47647
• Sterimol/B2: 4.03169
• Sterimol/B3: 4.84893
• Sterimol/B4: 10.0058
• Sterimol/L: 20.3395

Surface and Volume Properties

• Accessible surface: 773.162
• Positive charged surface: 545.4
• Negative charged surface: 227.762
• Volume: 459.25
• Hydrophobic surface: 658.035
• Hydrophilic surface: 115.127

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1