ASINEX-ZINC05027220

MMsINC code: MMs00438636

• Type: Neutral
• Formula: C₁₉H₃₄N₄O₅
• SMILES: O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C19H34N4O5/c1-11(2)10-13(16(25)21-12(3)15(20)24)22-17(26)14-8-7-9-23(14)18(27)28-19(4,5)6/h11-14H,7-10H2,1-6H3,(H2,20,24)(H,21,25)(H,22,26)/t12-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=92.8666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.504 g/mol
• logS: -3.77828
• SlogP: 0.9068
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779359
• Sterimol/B1: 2.40833
• Sterimol/B2: 2.40918
• Sterimol/B3: 5.17828
• Sterimol/B4: 8.77047
• Sterimol/L: 18.0966

Surface and Volume Properties

• Accessible surface: 694.85
• Positive charged surface: 495.248
• Negative charged surface: 199.602
• Volume: 394.75
• Hydrophobic surface: 438.46
• Hydrophilic surface: 256.39

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