SIAL-ZINC04552296

MMsINC code: MMs03922511

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=106.832 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: 0.102287
• Sterimol/B1: 2.11963
• Sterimol/B2: 3.24304
• Sterimol/B3: 6.2553
• Sterimol/B4: 10.725
• Sterimol/L: 17.8162

Surface and Volume Properties

• Accessible surface: 751.05
• Positive charged surface: 491.928
• Negative charged surface: 259.122
• Volume: 424.5
• Hydrophobic surface: 586.806
• Hydrophilic surface: 164.244

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