NCID-ZINC01642996

MMsINC code: MMs02284621

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC)C
• InChI: InChI=1/C18H27N3O4/c1-12(15(22)19-5)20-16(23)14(11-13-9-7-6-8-10-13)21-17(24)25-18(2,3)4/h6-10,12,14H,11H2,1-5H3,(H,19,22)(H,20,23)(H,21,24)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=78.2865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.431 g/mol
• logS: -3.32328
• SlogP: 1.37307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0679368
• Sterimol/B1: 2.02004
• Sterimol/B2: 4.83745
• Sterimol/B3: 5.04791
• Sterimol/B4: 8.39964
• Sterimol/L: 16.2901

Surface and Volume Properties

• Accessible surface: 634.38
• Positive charged surface: 434.65
• Negative charged surface: 199.73
• Volume: 348.5
• Hydrophobic surface: 460.222
• Hydrophilic surface: 174.158

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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