IBS-ZINC02399320

MMsINC code: MMs01851283

• Type: Neutral
• Formula: C₂₉H₂₇N₃O₅
• SMILES: o1cccc1C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=O)c1ccc(OCc2ccccc2C)cc1
• InChI: InChI=1/C29H27N3O5/c1-20-6-2-3-7-22(20)18-37-23-11-9-21(10-12-23)27(33)25-26(24-8-4-17-36-24)32(29(35)28(25)34)15-5-14-31-16-13-30-19-31/h2-4,6-13,16-17,19,26,34H,5,14-15,18H2,1H3/t26-/m1/s1

Potential Energy
Epot(MMFF94)=105.927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.551 g/mol
• logS: -6.40071
• SlogP: 5.66042
• Reactive groups: 1

Topological Properties

• Globularity: 0.0755286
• Sterimol/B1: 2.1555
• Sterimol/B2: 5.03095
• Sterimol/B3: 5.97723
• Sterimol/B4: 8.56347
• Sterimol/L: 23.5183

Surface and Volume Properties

• Accessible surface: 805.784
• Positive charged surface: 493.341
• Negative charged surface: 312.443
• Volume: 474
• Hydrophobic surface: 653.515
• Hydrophilic surface: 152.269

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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