CHEMBLOCK-ZINC04402401

MMsINC code: MMs00550450

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=58.7423 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: 0.109023
• Sterimol/B1: 2.11404
• Sterimol/B2: 3.70374
• Sterimol/B3: 5.66761
• Sterimol/B4: 8.04216
• Sterimol/L: 19.7966

Surface and Volume Properties

• Accessible surface: 685.283
• Positive charged surface: 478.634
• Negative charged surface: 206.649
• Volume: 376
• Hydrophobic surface: 458.088
• Hydrophilic surface: 227.195

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