BACHEM-ZINC04899893

MMsINC code: MMs00485460

• Type: Neutral
• Formula: C₁₈H₃₆N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CCCNC(N)=N)CC(C)C
• InChI: InChI=1/C18H36N6O4/c1-10(2)8-12(19)15(25)23-13(6-5-7-22-18(20)21)16(26)24-14(17(27)28)9-11(3)4/h10-14H,5-9,19H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=29.5411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.524 g/mol
• logS: -3.4658
• SlogP: -0.27663
• Reactive groups: 0

Topological Properties

• Globularity: 0.163985
• Sterimol/B1: 2.29178
• Sterimol/B2: 4.51062
• Sterimol/B3: 5.5084
• Sterimol/B4: 13.5744
• Sterimol/L: 16.2264

Surface and Volume Properties

• Accessible surface: 749.018
• Positive charged surface: 538.352
• Negative charged surface: 210.666
• Volume: 400.625
• Hydrophobic surface: 340.255
• Hydrophilic surface: 408.763

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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