ASINEX-ZINC00846688

MMsINC code: MMs00190403

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=194.968 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: 0.079084
• Sterimol/B1: 2.40658
• Sterimol/B2: 2.49179
• Sterimol/B3: 6.33077
• Sterimol/B4: 12.5005
• Sterimol/L: 20.5693

Surface and Volume Properties

• Accessible surface: 837.937
• Positive charged surface: 504.954
• Negative charged surface: 323.417
• Volume: 530.375
• Hydrophobic surface: 725.987
• Hydrophilic surface: 111.95

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