IBS-ZINC00703019

MMsINC code: MMs01757040

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₅
• SMILES: o1c2c(cc1C(=O)C=1C(N(CCN3CCOCC3)C(=O)C=1O)c1cccnc1)cccc2
• InChI: InChI=1/C24H23N3O5/c28-22(19-14-16-4-1-2-6-18(16)32-19)20-21(17-5-3-7-25-15-17)27(24(30)23(20)29)9-8-26-10-12-31-13-11-26/h1-7,14-15,21,29H,8-13H2/t21-/m0/s1

Potential Energy
Epot(MMFF94)=107.116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.464 g/mol
• logS: -4.39208
• SlogP: 2.8338
• Reactive groups: 1

Topological Properties

• Globularity: 0.132665
• Sterimol/B1: 2.77354
• Sterimol/B2: 3.64033
• Sterimol/B3: 6.97351
• Sterimol/B4: 7.31572
• Sterimol/L: 18.5938

Surface and Volume Properties

• Accessible surface: 692.972
• Positive charged surface: 466.12
• Negative charged surface: 220.996
• Volume: 399.25
• Hydrophobic surface: 552.628
• Hydrophilic surface: 140.344

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1