NCID-ZINC05716323

MMsINC code: MMs02488789

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C18H27N3O4/c1-11(2)9-15(18(24)25)21-17(23)14(20-16(22)12(3)19)10-13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10,19H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t12-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=99.9364 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.431 g/mol
• logS: -3.33888
• SlogP: 0.67657
• Reactive groups: 0

Topological Properties

• Globularity: 0.161032
• Sterimol/B1: 2.57099
• Sterimol/B2: 5.0261
• Sterimol/B3: 7.01598
• Sterimol/B4: 7.04649
• Sterimol/L: 15.1278

Surface and Volume Properties

• Accessible surface: 630.738
• Positive charged surface: 408.717
• Negative charged surface: 222.021
• Volume: 348.75
• Hydrophobic surface: 386.816
• Hydrophilic surface: 243.922

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1