SIAL-ZINC04552297

MMsINC code: MMs03922513

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1nc[nH]c1)C(=O)NC(Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C24H26N4O5/c1-32-23(30)21(12-17-8-4-2-5-9-17)27-22(29)20(13-19-14-25-16-26-19)28-24(31)33-15-18-10-6-3-7-11-18/h2-11,14,16,20-21H,12-13,15H2,1H3,(H,25,26)(H,27,29)(H,28,31)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=89.3338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.495 g/mol
• logS: -4.60445
• SlogP: 2.41404
• Reactive groups: 0

Topological Properties

• Globularity: 0.101554
• Sterimol/B1: 2.08749
• Sterimol/B2: 4.44388
• Sterimol/B3: 5.83254
• Sterimol/B4: 10.5761
• Sterimol/L: 17.7853

Surface and Volume Properties

• Accessible surface: 758.652
• Positive charged surface: 505
• Negative charged surface: 253.652
• Volume: 427.625
• Hydrophobic surface: 596.387
• Hydrophilic surface: 162.265

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0