ANALYTICONDISCOVERY-ZINC04200864

MMsINC code: MMs00029605

• Type: Neutral
• Formula: C₂₉H₂₉F₂N₇O₄
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(N(C1)C(=O)c1n(ccc1)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C29H29F2N7O4/c1-37-10-4-7-24(37)28(41)38-15-18(34-29(42)36-22-9-8-17(30)12-20(22)31)13-25(38)27(40)35-23(26(32)39)11-16-14-33-21-6-3-2-5-19(16)21/h2-10,12,14,18,23,25,33H,11,13,15H2,1H3,(H2,32,39)(H,35,40)(H2,34,36,42)/t18-,23+,25-/m0/s1

Potential Energy
Epot(MMFF94)=127.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.592 g/mol
• logS: -5.26379
• SlogP: 2.76137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781945
• Sterimol/B1: 2.3289
• Sterimol/B2: 4.23113
• Sterimol/B3: 4.77952
• Sterimol/B4: 13.5901
• Sterimol/L: 19.1528

Surface and Volume Properties

• Accessible surface: 882.912
• Positive charged surface: 526.949
• Negative charged surface: 352.046
• Volume: 514
• Hydrophobic surface: 633.125
• Hydrophilic surface: 249.787

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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