ANALYTICONDISCOVERY-ZINC03839206

MMsINC code: MMs00026439

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₆
• SMILES: o1cccc1C(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C20H30N4O6/c1-11(2)15(19(27)29-5)23-17(25)16-13(22-20(28)21-12(3)4)8-9-24(16)18(26)14-7-6-10-30-14/h6-7,10-13,15-16H,8-9H2,1-5H3,(H,23,25)(H2,21,22,28)/t13-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=63.3044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.482 g/mol
• logS: -3.5069
• SlogP: 0.8841
• Reactive groups: 1

Topological Properties

• Globularity: 0.113634
• Sterimol/B1: 2.43116
• Sterimol/B2: 3.81539
• Sterimol/B3: 6.02347
• Sterimol/B4: 11.025
• Sterimol/L: 17.4379

Surface and Volume Properties

• Accessible surface: 717.892
• Positive charged surface: 489.665
• Negative charged surface: 228.227
• Volume: 400.25
• Hydrophobic surface: 523.676
• Hydrophilic surface: 194.216

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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