ASINEX-ZINC04851922

MMsINC code: MMs00382288

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C20H31N3O4/c1-13(2)11-16(23-19(26)27-20(3,4)5)18(25)22-15(17(21)24)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3,(H2,21,24)(H,22,25)(H,23,26)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=93.7222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.485 g/mol
• logS: -4.66148
• SlogP: 2.13857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744714
• Sterimol/B1: 2.04734
• Sterimol/B2: 3.46868
• Sterimol/B3: 3.68669
• Sterimol/B4: 9.8683
• Sterimol/L: 16.2885

Surface and Volume Properties

• Accessible surface: 633.203
• Positive charged surface: 416.754
• Negative charged surface: 216.45
• Volume: 379.5
• Hydrophobic surface: 403.796
• Hydrophilic surface: 229.407

Pharmacophoric Properties

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