PUBCHEM-ZINC05274075

MMsINC code: MMs03229282

• Type: Neutral
• Formula: C₁₅H₂₆N₄O₅
• SMILES: OC(=O)CNC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)C(C)C)C
• InChI: InChI=1/C15H26N4O5/c1-8(2)12(16)14(23)18-9(3)15(24)19-6-4-5-10(19)13(22)17-7-11(20)21/h8-10,12H,4-7,16H2,1-3H3,(H,17,22)(H,18,23)(H,20,21)/t9-,10+,12+/m0/s1

Potential Energy
Epot(MMFF94)=95.8166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.396 g/mol
• logS: -1.2998
• SlogP: -1.3338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0591258
• Sterimol/B1: 3.05208
• Sterimol/B2: 4.58521
• Sterimol/B3: 5.23464
• Sterimol/B4: 6.49538
• Sterimol/L: 15.7339

Surface and Volume Properties

• Accessible surface: 607.464
• Positive charged surface: 413.14
• Negative charged surface: 194.324
• Volume: 324
• Hydrophobic surface: 316.818
• Hydrophilic surface: 290.646

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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