ASINEX-ZINC00846689

MMsINC code: MMs00190404

• Type: Neutral
• Formula: C₃₄H₂₉N₃O₅
• SMILES: O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1c2c(ccc1)cccc2
• InChI: InChI=1/C34H29N3O5/c1-42-26-19-15-24(16-20-26)32(39)35-30-11-5-4-10-28(30)33(40)37-31(21-22-13-17-25(38)18-14-22)34(41)36-29-12-6-8-23-7-2-3-9-27(23)29/h2-20,31,38H,21H2,1H3,(H,35,39)(H,36,41)(H,37,40)/t31-/m1/s1

Potential Energy
Epot(MMFF94)=192.001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.622 g/mol
• logS: -8.89311
• SlogP: 5.78607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0763379
• Sterimol/B1: 2.36619
• Sterimol/B2: 2.46626
• Sterimol/B3: 6.12315
• Sterimol/B4: 12.2501
• Sterimol/L: 20.6342

Surface and Volume Properties

• Accessible surface: 831.316
• Positive charged surface: 497.569
• Negative charged surface: 323.801
• Volume: 528.125
• Hydrophobic surface: 723.26
• Hydrophilic surface: 108.056

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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