PUBCHEM-ZINC05759506

MMsINC code: MMs03373361

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₅
• SMILES: OC(=O)CNC(=O)/C(/N(C(=O)C(NC(=O)C(N)C)CC(C)C)C)=C\c1ccccc1
• InChI: InChI=1/C21H30N4O5/c1-13(2)10-16(24-19(28)14(3)22)21(30)25(4)17(20(29)23-12-18(26)27)11-15-8-6-5-7-9-15/h5-9,11,13-14,16H,10,12,22H2,1-4H3,(H,23,29)(H,24,28)(H,26,27)/b17-11-/t14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=161.33 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.494 g/mol
• logS: -3.91536
• SlogP: 0.5648
• Reactive groups: 0

Topological Properties

• Globularity: 0.11978
• Sterimol/B1: 3.19829
• Sterimol/B2: 3.60447
• Sterimol/B3: 5.05582
• Sterimol/B4: 9.56772
• Sterimol/L: 18.1914

Surface and Volume Properties

• Accessible surface: 683.347
• Positive charged surface: 444.077
• Negative charged surface: 239.27
• Volume: 403.75
• Hydrophobic surface: 402.707
• Hydrophilic surface: 280.64

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