PUBCHEM-ZINC06512475

MMsINC code: MMs03777133

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₅
• SMILES: Oc1ccccc1C1NC(C2C1C(=O)N(CC)C2=O)(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C24H23N3O5/c1-2-27-21(29)18-19(22(27)30)24(23(31)32,26-20(18)15-8-4-6-10-17(15)28)11-13-12-25-16-9-5-3-7-14(13)16/h3-10,12,18-20,25-26,28H,2,11H2,1H3,(H,31,32)/t18-,19+,20+,24-/m1/s1

Potential Energy
Epot(MMFF94)=108.382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.464 g/mol
• logS: -3.47028
• SlogP: 2.30047
• Reactive groups: 0

Topological Properties

• Globularity: 0.10845
• Sterimol/B1: 2.08978
• Sterimol/B2: 2.31222
• Sterimol/B3: 5.5425
• Sterimol/B4: 10.6787
• Sterimol/L: 15.1698

Surface and Volume Properties

• Accessible surface: 646.728
• Positive charged surface: 381.098
• Negative charged surface: 262.587
• Volume: 393.875
• Hydrophobic surface: 432.701
• Hydrophilic surface: 214.027

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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