ASINEX-ZINC04355599

MMsINC code: MMs00326991

• Type: Neutral
• Formula: C₁₈H₃₂N₄O₅
• SMILES: O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C18H32N4O5/c1-10(2)13(16(25)20-11(3)14(19)23)21-15(24)12-8-7-9-22(12)17(26)27-18(4,5)6/h10-13H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24)/t11-,12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=82.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.477 g/mol
• logS: -2.94961
• SlogP: 0.5167
• Reactive groups: 0

Topological Properties

• Globularity: 0.089075
• Sterimol/B1: 2.96938
• Sterimol/B2: 3.97991
• Sterimol/B3: 4.08267
• Sterimol/B4: 8.47413
• Sterimol/L: 16.8887

Surface and Volume Properties

• Accessible surface: 676.387
• Positive charged surface: 479.8
• Negative charged surface: 196.587
• Volume: 374.875
• Hydrophobic surface: 405.97
• Hydrophilic surface: 270.417

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