ASINEX-ZINC00784898

MMsINC code: MMs00163415

• Type: Neutral
• Formula: C₂₉H₂₇N₃O₅
• SMILES: O(C)c1ccc(cc1)C1CC(=O)C2=C(Nc3c(N(C(=O)CCC(O)=O)C2c2cccnc2)cccc3)C1
• InChI: InChI=1/C29H27N3O5/c1-37-21-10-8-18(9-11-21)20-15-23-28(25(33)16-20)29(19-5-4-14-30-17-19)32(26(34)12-13-27(35)36)24-7-3-2-6-22(24)31-23/h2-11,14,17,20,29,31H,12-13,15-16H2,1H3,(H,35,36)/t20-,29-/m1/s1

Potential Energy
Epot(MMFF94)=151.759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.551 g/mol
• logS: -4.27502
• SlogP: 4.9511
• Reactive groups: 1

Topological Properties

• Globularity: 0.142705
• Sterimol/B1: 5.12633
• Sterimol/B2: 5.73779
• Sterimol/B3: 5.77103
• Sterimol/B4: 7.63212
• Sterimol/L: 20.1902

Surface and Volume Properties

• Accessible surface: 757.339
• Positive charged surface: 510.001
• Negative charged surface: 247.338
• Volume: 462.625
• Hydrophobic surface: 567.123
• Hydrophilic surface: 190.216

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0