NCID-ZINC01643524

MMsINC code: MMs02284959

• Type: Neutral
• Formula: C₁₂H₂₄N₄O₄
• SMILES: OC(=O)CC(N)C(=O)NC(NC(=O)N(C(C)(C)C)C)C
• InChI: InChI=1/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18)/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=32.4765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.348 g/mol
• logS: -0.4296
• SlogP: -0.3095
• Reactive groups: 0

Topological Properties

• Globularity: 0.147535
• Sterimol/B1: 2.01638
• Sterimol/B2: 3.60155
• Sterimol/B3: 4.12422
• Sterimol/B4: 8.25494
• Sterimol/L: 14.524

Surface and Volume Properties

• Accessible surface: 543.914
• Positive charged surface: 386.22
• Negative charged surface: 157.694
• Volume: 279.125
• Hydrophobic surface: 282.163
• Hydrophilic surface: 261.751

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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