IBS-ZINC04085243

MMsINC code: MMs01879507

• 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)=77.4202 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: 0.0418165
• Sterimol/B1: 2.49494
• Sterimol/B2: 4.31897
• Sterimol/B3: 5.30105
• Sterimol/B4: 5.49269
• Sterimol/L: 19.3396

Surface and Volume Properties

• Accessible surface: 643.38
• Positive charged surface: 464.928
• Negative charged surface: 178.452
• Volume: 359.25
• Hydrophobic surface: 386.865
• Hydrophilic surface: 256.515

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