AURORAFEINCHEMIE-ZINC04073703

MMsINC code: MMs00466529

• Type: Neutral
• Formula: C₂₀H₃₆N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N1CCC(CC1)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C20H36N4O5/c1-12(2)11-15(23-19(28)29-20(4,5)6)18(27)24-9-7-14(8-10-24)17(26)22-13(3)16(21)25/h12-15H,7-11H2,1-6H3,(H2,21,25)(H,22,26)(H,23,28)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=74.0565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.531 g/mol
• logS: -3.53476
• SlogP: 1.1544
• Reactive groups: 0

Topological Properties

• Globularity: 0.122631
• Sterimol/B1: 2.09849
• Sterimol/B2: 2.53059
• Sterimol/B3: 7.02254
• Sterimol/B4: 8.37844
• Sterimol/L: 18.9195

Surface and Volume Properties

• Accessible surface: 714
• Positive charged surface: 509.051
• Negative charged surface: 204.949
• Volume: 407.75
• Hydrophobic surface: 418.728
• Hydrophilic surface: 295.272

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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