IBS-ZINC04089906

MMsINC code: MMs01880249

• Type: Neutral
• Formula: C₁₈H₃₃N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(C)C)C(C)C
• InChI: InChI=1/C18H33N3O4/c1-10(2)14(19)17(23)20-9-12-5-7-13(8-6-12)16(22)21-15(11(3)4)18(24)25/h10-15H,5-9,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t12-,13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=76.8291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.479 g/mol
• logS: -1.87311
• SlogP: 1.1177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651665
• Sterimol/B1: 2.53548
• Sterimol/B2: 2.85643
• Sterimol/B3: 5.512
• Sterimol/B4: 6.35925
• Sterimol/L: 18.3852

Surface and Volume Properties

• Accessible surface: 642.855
• Positive charged surface: 461.428
• Negative charged surface: 181.428
• Volume: 357
• Hydrophobic surface: 379.13
• Hydrophilic surface: 263.725

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1