ANALYTICONDISCOVERY-ZINC03839423

MMsINC code: MMs00026576

• Type: Neutral
• Formula: C₂₅H₂₅FN₄O₅
• SMILES: Fc1cc(ccc1)C(=O)N1C2C(NC(=O)C3N(CC(NC(=O)C(O)c4ccccc4)C3)C2=O)CC1
• InChI: InChI=1/C25H25FN4O5/c26-16-8-4-7-15(11-16)24(34)29-10-9-18-20(29)25(35)30-13-17(12-19(30)22(32)28-18)27-23(33)21(31)14-5-2-1-3-6-14/h1-8,11,17-21,31H,9-10,12-13H2,(H,27,33)(H,28,32)/t17-,18-,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=259.017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.496 g/mol
• logS: -4.54714
• SlogP: 0.4534
• Reactive groups: 0

Topological Properties

• Globularity: 0.06745
• Sterimol/B1: 2.41269
• Sterimol/B2: 4.02534
• Sterimol/B3: 6.53474
• Sterimol/B4: 8.46293
• Sterimol/L: 18.3965

Surface and Volume Properties

• Accessible surface: 723.079
• Positive charged surface: 437.716
• Negative charged surface: 285.363
• Volume: 423.5
• Hydrophobic surface: 548.813
• Hydrophilic surface: 174.266

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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