BACHEM-ZINC04899610

MMsINC code: MMs00485096

• Type: Neutral
• Formula: C₁₇H₃₂N₆O₄
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)CC(C)C)CCCNC(N)=N
• InChI: InChI=1/C17H32N6O4/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-8-4-6-13(23)16(26)27/h10-13H,3-9,18H2,1-2H3,(H,22,24)(H,26,27)(H4,19,20,21)/t11-,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=40.7748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.481 g/mol
• logS: -2.35277
• SlogP: -0.81653
• Reactive groups: 0

Topological Properties

• Globularity: 0.140639
• Sterimol/B1: 3.4048
• Sterimol/B2: 5.404
• Sterimol/B3: 6.28387
• Sterimol/B4: 8.83434
• Sterimol/L: 14.8208

Surface and Volume Properties

• Accessible surface: 698.286
• Positive charged surface: 511.339
• Negative charged surface: 186.947
• Volume: 373.125
• Hydrophobic surface: 330.686
• Hydrophilic surface: 367.6

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0