PUBCHEM-ZINC05294165

MMsINC code: MMs03234242

• Type: Neutral
• Formula: C₁₉H₂₈N₄O₆
• SMILES: O(C(C)(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C19H28N4O6/c1-12(2)10-15(22-16(24)11-20-18(26)29-19(3,4)5)17(25)21-13-6-8-14(9-7-13)23(27)28/h6-9,12,15H,10-11H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=111.369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.455 g/mol
• logS: -5.34021
• SlogP: 2.5889
• Reactive groups: 0

Topological Properties

• Globularity: 0.0323014
• Sterimol/B1: 2.12379
• Sterimol/B2: 2.53695
• Sterimol/B3: 4.51529
• Sterimol/B4: 9.78434
• Sterimol/L: 21.9649

Surface and Volume Properties

• Accessible surface: 713.448
• Positive charged surface: 436.78
• Negative charged surface: 276.668
• Volume: 383.25
• Hydrophobic surface: 429.194
• Hydrophilic surface: 284.254

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1