PUBCHEM-ZINC04763421

MMsINC code: MMs03167911

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCC)C(=O)N)C
• InChI: InChI=1/C17H25N3O4/c1-3-4-10-14(15(18)21)20-16(22)12(2)19-17(23)24-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H2,18,21)(H,19,23)(H,20,22)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=40.3978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.404 g/mol
• logS: -3.94559
• SlogP: 1.728
• Reactive groups: 0

Topological Properties

• Globularity: 0.0649117
• Sterimol/B1: 1.969
• Sterimol/B2: 4.01756
• Sterimol/B3: 4.30067
• Sterimol/B4: 8.64493
• Sterimol/L: 18.7979

Surface and Volume Properties

• Accessible surface: 655.652
• Positive charged surface: 428.993
• Negative charged surface: 226.659
• Volume: 333.125
• Hydrophobic surface: 430.424
• Hydrophilic surface: 225.228

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