ASINEX-ZINC05018193

MMsINC code: MMs00437199

• Type: Neutral
• Formula: C₁₉H₃₆N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C19H36N4O5/c1-9-11(4)14(23-18(27)28-19(6,7)8)17(26)22-13(10(2)3)16(25)21-12(5)15(20)24/h10-14H,9H2,1-8H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,27)/t11-,12+,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=82.8994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.52 g/mol
• logS: -3.74919
• SlogP: 1.0566
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570073
• Sterimol/B1: 1.969
• Sterimol/B2: 3.00782
• Sterimol/B3: 4.06893
• Sterimol/B4: 9.56771
• Sterimol/L: 19.9809

Surface and Volume Properties

• Accessible surface: 713.18
• Positive charged surface: 493.181
• Negative charged surface: 219.999
• Volume: 400.625
• Hydrophobic surface: 400.027
• Hydrophilic surface: 313.153

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1