BACHEM-ZINC04899722

MMsINC code: MMs00485246

• Type: Neutral
• Formula: C₁₄H₂₄N₄O₅
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)C)C)C
• InChI: InChI=1/C14H24N4O5/c1-7(15)11(19)16-8(2)13(21)18-6-4-5-10(18)12(20)17-9(3)14(22)23/h7-10H,4-6,15H2,1-3H3,(H,16,19)(H,17,20)(H,22,23)/t7-,8-,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=86.4244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.369 g/mol
• logS: -1.22347
• SlogP: -1.5814
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661019
• Sterimol/B1: 2.36381
• Sterimol/B2: 3.03371
• Sterimol/B3: 4.88933
• Sterimol/B4: 7.9045
• Sterimol/L: 17.4147

Surface and Volume Properties

• Accessible surface: 586.829
• Positive charged surface: 403.901
• Negative charged surface: 182.928
• Volume: 307
• Hydrophobic surface: 300.928
• Hydrophilic surface: 285.901

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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