NCID-ZINC01640321

MMsINC code: MMs02282371

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)N)C
• InChI: InChI=1/C17H25N3O4/c1-11(2)9-14(15(18)21)20-16(22)12(3)19-17(23)24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)/t12-,14+/m0/s1

Potential Energy
Epot(MMFF94)=48.8532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.404 g/mol
• logS: -3.94559
• SlogP: 1.5839
• Reactive groups: 0

Topological Properties

• Globularity: 0.054631
• Sterimol/B1: 1.969
• Sterimol/B2: 3.28323
• Sterimol/B3: 5.78094
• Sterimol/B4: 6.48064
• Sterimol/L: 19.0181

Surface and Volume Properties

• Accessible surface: 639.309
• Positive charged surface: 403.712
• Negative charged surface: 235.597
• Volume: 329.125
• Hydrophobic surface: 391.416
• Hydrophilic surface: 247.893

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