BACHEM-ZINC02560922

MMsINC code: MMs00484027

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

Potential Energy
Epot(MMFF94)=50.3554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.348 g/mol
• logS: -0.57397
• SlogP: -1.4633
• Reactive groups: 0

Topological Properties

• Globularity: 0.0871367
• Sterimol/B1: 2.00014
• Sterimol/B2: 4.10496
• Sterimol/B3: 5.87738
• Sterimol/B4: 7.15289
• Sterimol/L: 16.2207

Surface and Volume Properties

• Accessible surface: 564.296
• Positive charged surface: 407.148
• Negative charged surface: 157.148
• Volume: 277.625
• Hydrophobic surface: 253.613
• Hydrophilic surface: 310.683

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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