ANALYTICONDISCOVERY-ZINC03839077

MMsINC code: MMs00026369

• Type: Neutral
• Formula: C₂₄H₃₀F₂N₆O₄
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(N(C1)C(=O)c1n(ccc1)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C24H30F2N6O4/c1-13(2)9-18(21(27)33)29-22(34)20-11-15(12-32(20)23(35)19-5-4-8-31(19)3)28-24(36)30-17-7-6-14(25)10-16(17)26/h4-8,10,13,15,18,20H,9,11-12H2,1-3H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t15-,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=115.517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.538 g/mol
• logS: -4.70394
• SlogP: 2.0835
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710092
• Sterimol/B1: 2.34511
• Sterimol/B2: 2.69081
• Sterimol/B3: 7.18975
• Sterimol/B4: 10.1597
• Sterimol/L: 20.5964

Surface and Volume Properties

• Accessible surface: 797.967
• Positive charged surface: 509.376
• Negative charged surface: 288.592
• Volume: 455.375
• Hydrophobic surface: 553.318
• Hydrophilic surface: 244.649

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 0