ANALYTICONDISCOVERY-ZINC04277978

MMsINC code: MMs00035493

• Type: Neutral
• Formula: C₂₈H₃₁FN₆O₅
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)N1CCOCC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C28H31FN6O5/c29-20-5-3-4-18(14-20)27(38)34-8-9-35(28(39)33-10-12-40-13-11-33)24(17-34)26(37)32-23(25(30)36)15-19-16-31-22-7-2-1-6-21(19)22/h1-7,14,16,23-24,31H,8-13,15,17H2,(H2,30,36)(H,32,37)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=236.128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.591 g/mol
• logS: -4.53253
• SlogP: 1.09837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0872855
• Sterimol/B1: 2.98461
• Sterimol/B2: 5.26946
• Sterimol/B3: 5.94534
• Sterimol/B4: 7.75452
• Sterimol/L: 18.9467

Surface and Volume Properties

• Accessible surface: 769.167
• Positive charged surface: 498.728
• Negative charged surface: 267.399
• Volume: 492.75
• Hydrophobic surface: 572.671
• Hydrophilic surface: 196.496

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0