PUBCHEM-ZINC06912749

MMsINC code: MMs03902095

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)Cc1ccccc1)C
• InChI: InChI=1/C23H25N3O4/c1-14-9-10-19-17(11-14)13-20(26(19)3)22(28)25-18(12-16-7-5-4-6-8-16)21(27)24-15(2)23(29)30/h4-11,13,15,18H,12H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=77.8703 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: 0.107318
• Sterimol/B1: 2.14064
• Sterimol/B2: 4.89945
• Sterimol/B3: 6.54301
• Sterimol/B4: 7.94741
• Sterimol/L: 19.0272

Surface and Volume Properties

• Accessible surface: 703.391
• Positive charged surface: 423.379
• Negative charged surface: 275.25
• Volume: 394.625
• Hydrophobic surface: 536.977
• Hydrophilic surface: 166.414

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