PUBCHEM-ZINC05759510

MMsINC code: MMs03373367

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₅
• SMILES: OC(=O)CNC(=O)/C(/NC(=O)C(NC(=O)C(N)C)CC(C)C)=C/c1ccccc1
• InChI: InChI=1/C20H28N4O5/c1-12(2)9-15(23-18(27)13(3)21)20(29)24-16(19(28)22-11-17(25)26)10-14-7-5-4-6-8-14/h4-8,10,12-13,15H,9,11,21H2,1-3H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)/b16-10+/t13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=130.943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.467 g/mol
• logS: -4.02135
• SlogP: 0.2226
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719905
• Sterimol/B1: 2.36819
• Sterimol/B2: 2.70161
• Sterimol/B3: 4.64948
• Sterimol/B4: 9.58705
• Sterimol/L: 17.3048

Surface and Volume Properties

• Accessible surface: 694.262
• Positive charged surface: 456.694
• Negative charged surface: 237.568
• Volume: 387.25
• Hydrophobic surface: 402.774
• Hydrophilic surface: 291.488

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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