PUBCHEM-ZINC05759511

MMsINC code: MMs03373368

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

Potential Energy
Epot(MMFF94)=129.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.494 g/mol
• logS: -4.09693
• SlogP: 0.4833
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864124
• Sterimol/B1: 2.99165
• Sterimol/B2: 3.11861
• Sterimol/B3: 4.88634
• Sterimol/B4: 11.148
• Sterimol/L: 18.4512

Surface and Volume Properties

• Accessible surface: 737.433
• Positive charged surface: 487.4
• Negative charged surface: 250.033
• Volume: 406
• Hydrophobic surface: 477.137
• Hydrophilic surface: 260.296

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: 0