CHEMBRIDGE-ZINC04574508

MMsINC code: MMs00771982

• Type: Neutral
• Formula: C₁₉H₃₄N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(CC)C)C(=O)N)C
• InChI: InChI=1/C19H34N4O5/c1-7-11(2)14(15(20)24)22-16(25)13-9-8-10-23(13)17(26)12(3)21-18(27)28-19(4,5)6/h11-14H,7-10H2,1-6H3,(H2,20,24)(H,21,27)(H,22,25)/t11-,12-,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=96.8418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.504 g/mol
• logS: -3.46483
• SlogP: 0.9068
• Reactive groups: 0

Topological Properties

• Globularity: 0.111574
• Sterimol/B1: 2.5195
• Sterimol/B2: 2.6047
• Sterimol/B3: 7.57243
• Sterimol/B4: 8.56208
• Sterimol/L: 17.8791

Surface and Volume Properties

• Accessible surface: 710.618
• Positive charged surface: 504.396
• Negative charged surface: 206.222
• Volume: 393
• Hydrophobic surface: 440.057
• Hydrophilic surface: 270.561

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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