IBS-ZINC00703020

MMsINC code: MMs01757050

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₅
• SMILES: o1c2c(cc1C(=O)C1C(N(CCN3CCOCC3)C(=O)C1=O)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/h1-7,14-15,20-21H,8-13H2/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=98.2335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.464 g/mol
• logS: -4.29042
• SlogP: 2.207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0805109
• Sterimol/B1: 2.84923
• Sterimol/B2: 3.70559
• Sterimol/B3: 5.19546
• Sterimol/B4: 8.69301
• Sterimol/L: 19.4215

Surface and Volume Properties

• Accessible surface: 710.676
• Positive charged surface: 459.459
• Negative charged surface: 245.653
• Volume: 402
• Hydrophobic surface: 576.109
• Hydrophilic surface: 134.567

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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: 1