PUBCHEM-ZINC06036906

MMsINC code: MMs03506863

• Type: Neutral
• Formula: C₁₅H₂₄N₄O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)C(O)C)CC#CCN
• InChI: InChI=1/C15H24N4O5/c1-9(20)12(17)13(21)18-10(5-2-3-7-16)14(22)19-8-4-6-11(19)15(23)24/h9-12,20H,4-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9-,10-,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=97.8389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.38 g/mol
• logS: -0.69546
• SlogP: -2.39289
• Reactive groups: 0

Topological Properties

• Globularity: 0.098283
• Sterimol/B1: 2.41031
• Sterimol/B2: 2.51208
• Sterimol/B3: 4.25202
• Sterimol/B4: 10.7711
• Sterimol/L: 13.5832

Surface and Volume Properties

• Accessible surface: 616.835
• Positive charged surface: 463.309
• Negative charged surface: 153.526
• Volume: 320.75
• Hydrophobic surface: 291.569
• Hydrophilic surface: 325.266

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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