ASINEX-ZINC04388857

MMsINC code: MMs00332404

• Type: Neutral
• Formula: C₁₉H₃₆N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C19H36N4O5/c1-10(2)9-13(22-18(27)28-19(6,7)8)16(25)23-14(11(3)4)17(26)21-12(5)15(20)24/h10-14H,9H2,1-8H3,(H2,20,24)(H,21,26)(H,22,27)(H,23,25)/t12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=90.4306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.52 g/mol
• logS: -4.06264
• SlogP: 1.0566
• Reactive groups: 0

Topological Properties

• Globularity: 0.0589715
• Sterimol/B1: 1.969
• Sterimol/B2: 3.75616
• Sterimol/B3: 3.87174
• Sterimol/B4: 9.30587
• Sterimol/L: 20.0076

Surface and Volume Properties

• Accessible surface: 706.48
• Positive charged surface: 484.857
• Negative charged surface: 221.623
• Volume: 402
• Hydrophobic surface: 389.505
• Hydrophilic surface: 316.975

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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