AURORAFEINCHEMIE-ZINC04089633

MMsINC code: MMs00468437

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₅
• SMILES: OC(=O)C(NC(=O)C1(CCN(CC1)C(=O)C1NCCC1)c1ccccc1)CC(=O)N
• InChI: InChI=1/C21H28N4O5/c22-17(26)13-16(19(28)29)24-20(30)21(14-5-2-1-3-6-14)8-11-25(12-9-21)18(27)15-7-4-10-23-15/h1-3,5-6,15-16,23H,4,7-13H2,(H2,22,26)(H,24,30)(H,28,29)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=96.666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.478 g/mol
• logS: -2.4362
• SlogP: -0.2564
• Reactive groups: 0

Topological Properties

• Globularity: 0.183305
• Sterimol/B1: 2.18458
• Sterimol/B2: 3.28388
• Sterimol/B3: 6.02268
• Sterimol/B4: 10.3639
• Sterimol/L: 16.0357

Surface and Volume Properties

• Accessible surface: 654.124
• Positive charged surface: 462.159
• Negative charged surface: 191.965
• Volume: 388.5
• Hydrophobic surface: 412.772
• Hydrophilic surface: 241.352

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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