NCID-ZINC01579841

MMsINC code: MMs02237567

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C24H27N3O5/c1-15(2)21(27-24(31)32-14-16-8-4-3-5-9-16)22(28)26-20(23(29)30)12-17-13-25-19-11-7-6-10-18(17)19/h3-11,13,15,20-21,25H,12,14H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=74.1698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.496 g/mol
• logS: -4.62626
• SlogP: 3.49717
• Reactive groups: 0

Topological Properties

• Globularity: 0.103002
• Sterimol/B1: 2.53461
• Sterimol/B2: 4.40992
• Sterimol/B3: 4.80438
• Sterimol/B4: 10.0341
• Sterimol/L: 18.1609

Surface and Volume Properties

• Accessible surface: 739.81
• Positive charged surface: 445.46
• Negative charged surface: 290.399
• Volume: 416.125
• Hydrophobic surface: 520.838
• Hydrophilic surface: 218.972

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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