BACHEM-ZINC04899772

MMsINC code: MMs00485309

• Type: Neutral
• Formula: C₁₈H₃₁N₅O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)Cc1nc[nH]c1)CC(C)C
• InChI: InChI=1/C18H31N5O4/c1-10(2)5-13(19)16(24)22-14(7-12-8-20-9-21-12)17(25)23-15(18(26)27)6-11(3)4/h8-11,13-15H,5-7,19H2,1-4H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=89.6529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.477 g/mol
• logS: -3.32823
• SlogP: 0.42587
• Reactive groups: 0

Topological Properties

• Globularity: 0.137471
• Sterimol/B1: 2.10909
• Sterimol/B2: 3.78802
• Sterimol/B3: 6.16569
• Sterimol/B4: 10.0442
• Sterimol/L: 15.7824

Surface and Volume Properties

• Accessible surface: 673.524
• Positive charged surface: 485.665
• Negative charged surface: 187.86
• Volume: 374.75
• Hydrophobic surface: 368.043
• Hydrophilic surface: 305.481

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0