ASINEX-ZINC00846686

MMsINC code: MMs00190401

• Type: Neutral
• Formula: C₃₄H₂₉N₃O₅
• SMILES: O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cc2c(cc1)cccc2
• InChI: InChI=1/C34H29N3O5/c1-42-28-18-13-24(14-19-28)32(39)36-30-9-5-4-8-29(30)33(40)37-31(20-22-10-16-27(38)17-11-22)34(41)35-26-15-12-23-6-2-3-7-25(23)21-26/h2-19,21,31,38H,20H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t31-/m0/s1

Potential Energy
Epot(MMFF94)=187.544 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: 0.0654272
• Sterimol/B1: 2.28582
• Sterimol/B2: 2.48556
• Sterimol/B3: 6.5502
• Sterimol/B4: 11.6296
• Sterimol/L: 22.3476

Surface and Volume Properties

• Accessible surface: 841.218
• Positive charged surface: 508.951
• Negative charged surface: 322.419
• Volume: 532
• Hydrophobic surface: 721.328
• Hydrophilic surface: 119.89

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