PUBCHEM-ZINC06912780

MMsINC code: MMs03902133

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C)Cc1ccccc1
• InChI: InChI=1/C23H25N3O4/c1-14-9-10-19-17(11-14)13-20(26(19)3)22(28)24-15(2)21(27)25-18(23(29)30)12-16-7-5-4-6-8-16/h4-11,13,15,18H,12H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=76.7593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.47 g/mol
• logS: -4.66675
• SlogP: 2.77629
• Reactive groups: 0

Topological Properties

• Globularity: 0.109107
• Sterimol/B1: 3.49579
• Sterimol/B2: 4.39217
• Sterimol/B3: 6.80461
• Sterimol/B4: 6.98719
• Sterimol/L: 17.6855

Surface and Volume Properties

• Accessible surface: 704.655
• Positive charged surface: 421.904
• Negative charged surface: 277.989
• Volume: 394.5
• Hydrophobic surface: 542.945
• Hydrophilic surface: 161.71

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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