PUBCHEM-ZINC06030488

MMsINC code: MMs03502992

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₄
• SMILES: O=C1N(C)\C(=C/c2ccccc2)\C(=O)NCC(=O)NC(C)C(=O)NC1CC(C)C
• InChI: InChI=1/C21H28N4O4/c1-13(2)10-16-21(29)25(4)17(11-15-8-6-5-7-9-15)20(28)22-12-18(26)23-14(3)19(27)24-16/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,28)(H,23,26)(H,24,27)/b17-11+/t14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=231.839 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: 0.266481
• Sterimol/B1: 2.35786
• Sterimol/B2: 3.8549
• Sterimol/B3: 6.13195
• Sterimol/B4: 9.25542
• Sterimol/L: 15.0292

Surface and Volume Properties

• Accessible surface: 601.516
• Positive charged surface: 408.347
• Negative charged surface: 193.169
• Volume: 381
• Hydrophobic surface: 424.094
• Hydrophilic surface: 177.422

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