PUBCHEM-ZINC06037243

MMsINC code: MMs03507270

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₆
• SMILES: O1CC1C(=O)CCCCCC1NC(=O)CNC(=O)C(NC(=O)C2N(CCC2)C1=O)C
• InChI: InChI=1/C20H30N4O6/c1-12-18(27)21-10-17(26)23-13(6-3-2-4-8-15(25)16-11-30-16)20(29)24-9-5-7-14(24)19(28)22-12/h12-14,16H,2-11H2,1H3,(H,21,27)(H,22,28)(H,23,26)/t12-,13+,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=193.956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.482 g/mol
• logS: -2.82854
• SlogP: -0.9849
• Reactive groups: 1

Topological Properties

• Globularity: 0.0973875
• Sterimol/B1: 2.90982
• Sterimol/B2: 4.70906
• Sterimol/B3: 6.2551
• Sterimol/B4: 6.32062
• Sterimol/L: 18.4019

Surface and Volume Properties

• Accessible surface: 662.55
• Positive charged surface: 454.236
• Negative charged surface: 208.314
• Volume: 390.125
• Hydrophobic surface: 440.982
• Hydrophilic surface: 221.568

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0