CHEMBRIDGE-ZINC04574511

MMsINC code: MMs00771985

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=97.0461 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: 0.067141
• Sterimol/B1: 2.75021
• Sterimol/B2: 4.91207
• Sterimol/B3: 5.52082
• Sterimol/B4: 6.82098
• Sterimol/L: 18.8076

Surface and Volume Properties

• Accessible surface: 706.4
• Positive charged surface: 500.024
• Negative charged surface: 206.376
• Volume: 393.625
• Hydrophobic surface: 438.794
• Hydrophilic surface: 267.606

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