ASINEX-ZINC04755645

MMsINC code: MMs00369443

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₄
• SMILES: O1CCN(CC1)CCCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C25H28N2O4/c1-18-8-10-20(11-9-18)23(28)21-22(19-6-3-2-4-7-19)27(25(30)24(21)29)13-5-12-26-14-16-31-17-15-26/h2-4,6-11,21-22H,5,12-17H2,1H3/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=100.156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.509 g/mol
• logS: -4.626
• SlogP: 2.76432
• Reactive groups: 0

Topological Properties

• Globularity: 0.0900493
• Sterimol/B1: 3.01181
• Sterimol/B2: 4.599
• Sterimol/B3: 5.48471
• Sterimol/B4: 9.27142
• Sterimol/L: 19.7138

Surface and Volume Properties

• Accessible surface: 723.028
• Positive charged surface: 463.122
• Negative charged surface: 259.906
• Volume: 411.75
• Hydrophobic surface: 610.674
• Hydrophilic surface: 112.354

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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