PUBCHEM-ZINC06037247

MMsINC code: MMs03507274

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₄
• SMILES: O=C1NC(CC(C)C)C(=O)N\C(=C/c2ccccc2)\C(=O)NCC(=O)N(C)C1C
• InChI: InChI=1/C21H28N4O4/c1-13(2)10-16-21(29)24-17(11-15-8-6-5-7-9-15)20(28)22-12-18(26)25(4)14(3)19(27)23-16/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b17-11+/t14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=225.885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.479 g/mol
• logS: -4.54957
• SlogP: 0.6513
• Reactive groups: 0

Topological Properties

• Globularity: 0.23439
• Sterimol/B1: 2.26652
• Sterimol/B2: 3.51945
• Sterimol/B3: 5.83015
• Sterimol/B4: 8.82638
• Sterimol/L: 14.792

Surface and Volume Properties

• Accessible surface: 585.957
• Positive charged surface: 383.387
• Negative charged surface: 202.569
• Volume: 378
• Hydrophobic surface: 388.559
• Hydrophilic surface: 197.398

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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