NCID-ZINC01579840

MMsINC code: MMs02237565

• 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)=74.3745 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: 0.0793724
• Sterimol/B1: 2.53518
• Sterimol/B2: 2.58192
• Sterimol/B3: 6.3442
• Sterimol/B4: 8.95565
• Sterimol/L: 19.7384

Surface and Volume Properties

• Accessible surface: 742.595
• Positive charged surface: 442.32
• Negative charged surface: 296.592
• Volume: 420.125
• Hydrophobic surface: 513.457
• Hydrophilic surface: 229.138

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