PUBCHEM-ZINC06512467

MMsINC code: MMs03777127

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=93.4459 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: 0.215236
• Sterimol/B1: 2.49705
• Sterimol/B2: 3.61766
• Sterimol/B3: 5.78265
• Sterimol/B4: 8.25597
• Sterimol/L: 15.7636

Surface and Volume Properties

• Accessible surface: 613.943
• Positive charged surface: 369.528
• Negative charged surface: 241.883
• Volume: 394.125
• Hydrophobic surface: 407.031
• Hydrophilic surface: 206.912

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