CHEMBLOCK-ZINC04402404

MMsINC code: MMs00550453

• Type: Neutral
• Formula: C₁₉H₂₈N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC
• InChI: InChI=1/C19H28N4O5/c1-12(2)9-14(17(25)21-3)22-18(26)15(10-16(20)24)23-19(27)28-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,27)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=60.5857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.456 g/mol
• logS: -3.67287
• SlogP: 0.7001
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585736
• Sterimol/B1: 2.21846
• Sterimol/B2: 2.94471
• Sterimol/B3: 5.16302
• Sterimol/B4: 7.43203
• Sterimol/L: 19.7391

Surface and Volume Properties

• Accessible surface: 683.379
• Positive charged surface: 462.818
• Negative charged surface: 220.562
• Volume: 377.25
• Hydrophobic surface: 451.541
• Hydrophilic surface: 231.838

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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