ASINEX-ZINC01771294

MMsINC code: MMs00256645

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₄
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2ccc(cc2)C)=C(O)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C25H28N2O4/c1-17-3-7-19(8-4-17)22-21(23(28)20-9-5-18(2)6-10-20)24(29)25(30)27(22)12-11-26-13-15-31-16-14-26/h3-10,22,29H,11-16H2,1-2H3/t22-/m1/s1

Potential Energy
Epot(MMFF94)=116.443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.509 g/mol
• logS: -4.99981
• SlogP: 3.30944
• Reactive groups: 1

Topological Properties

• Globularity: 0.168334
• Sterimol/B1: 2.21461
• Sterimol/B2: 4.83433
• Sterimol/B3: 5.67935
• Sterimol/B4: 9.31078
• Sterimol/L: 18.2472

Surface and Volume Properties

• Accessible surface: 701.224
• Positive charged surface: 476.152
• Negative charged surface: 225.072
• Volume: 414.125
• Hydrophobic surface: 578.273
• Hydrophilic surface: 122.951

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1