ANALYTICONDISCOVERY-ZINC04277967

MMsINC code: MMs00035482

• Type: Neutral
• Formula: C₃₀H₃₄FN₅O₄
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C30H34FN5O4/c31-22-10-6-9-20(15-22)29(39)35-13-14-36(30(40)19-7-2-1-3-8-19)26(18-35)28(38)34-25(27(32)37)16-21-17-33-24-12-5-4-11-23(21)24/h4-6,9-12,15,17,19,25-26,33H,1-3,7-8,13-14,16,18H2,(H2,32,37)(H,34,38)/t25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=188.441 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.631 g/mol
• logS: -6.36034
• SlogP: 2.75307
• Reactive groups: 0

Topological Properties

• Globularity: 0.118226
• Sterimol/B1: 4.2329
• Sterimol/B2: 5.01281
• Sterimol/B3: 6.96238
• Sterimol/B4: 7.13012
• Sterimol/L: 18.9687

Surface and Volume Properties

• Accessible surface: 806.24
• Positive charged surface: 520.769
• Negative charged surface: 282.999
• Volume: 507
• Hydrophobic surface: 619.352
• Hydrophilic surface: 186.888

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0