ASINEX-ZINC04084085

MMsINC code: MMs00302264

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C20H31N3O4/c1-6-13(2)16(23-19(26)27-20(3,4)5)18(25)22-15(17(21)24)12-14-10-8-7-9-11-14/h7-11,13,15-16H,6,12H2,1-5H3,(H2,21,24)(H,22,25)(H,23,26)/t13-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=96.216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.485 g/mol
• logS: -4.34803
• SlogP: 2.13857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0873505
• Sterimol/B1: 2.3956
• Sterimol/B2: 4.04439
• Sterimol/B3: 5.25087
• Sterimol/B4: 7.61784
• Sterimol/L: 16.3027

Surface and Volume Properties

• Accessible surface: 634.654
• Positive charged surface: 421.801
• Negative charged surface: 212.854
• Volume: 377.875
• Hydrophobic surface: 413.234
• Hydrophilic surface: 221.42

Pharmacophoric Properties

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