PUBCHEM-ZINC06524088

MMsINC code: MMs03782161

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₅
• SMILES: O1C(C=CC1N1C=C(\C=C\C(=O)NCCCCCCCCN)C(=O)NC1=O)CO
• InChI: InChI=1/C20H30N4O5/c21-11-5-3-1-2-4-6-12-22-17(26)9-7-15-13-24(20(28)23-19(15)27)18-10-8-16(14-25)29-18/h7-10,13,16,18,25H,1-6,11-12,14,21H2,(H,22,26)(H,23,27,28)/b9-7+/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=26.2043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.483 g/mol
• logS: -2.99941
• SlogP: 0.6672
• Reactive groups: 0

Topological Properties

• Globularity: 0.00905824
• Sterimol/B1: 2.6313
• Sterimol/B2: 3.47334
• Sterimol/B3: 4.98847
• Sterimol/B4: 6.16371
• Sterimol/L: 25.5171

Surface and Volume Properties

• Accessible surface: 753.069
• Positive charged surface: 550.099
• Negative charged surface: 202.97
• Volume: 394.5
• Hydrophobic surface: 442.042
• Hydrophilic surface: 311.027

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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