PUBCHEM-ZINC05641166

MMsINC code: MMs03332401

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₄
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N1CCCC1C=O)C1N(CC=C1)C(=O)C(N)C
• InChI: InChI=1/C22H28N4O4/c1-15(23)21(29)26-12-6-10-19(26)20(28)24-18(13-16-7-3-2-4-8-16)22(30)25-11-5-9-17(25)14-27/h2-4,6-8,10,14-15,17-19H,5,9,11-13,23H2,1H3,(H,24,28)/t15-,17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=124.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.49 g/mol
• logS: -2.9838
• SlogP: 0.01797
• Reactive groups: 1

Topological Properties

• Globularity: 0.151876
• Sterimol/B1: 2.39341
• Sterimol/B2: 4.32662
• Sterimol/B3: 5.84841
• Sterimol/B4: 9.38297
• Sterimol/L: 13.9574

Surface and Volume Properties

• Accessible surface: 680.144
• Positive charged surface: 439.211
• Negative charged surface: 240.933
• Volume: 399.25
• Hydrophobic surface: 455.974
• Hydrophilic surface: 224.17

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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