NIH-ZINC04040405

MMsINC code: MMs02528610

• Type: Neutral
• Formula: C₂₆H₃₁N₃O₇
• SMILES: O1CCN(CC1)CCN1C(\C(=C(/O)\c2c(C)c([nH]c2C)C(OC)=O)\C(=O)C1=O)c1ccccc1OC
• InChI: InChI=1/C26H31N3O7/c1-15-19(16(2)27-21(15)26(33)35-4)23(30)20-22(17-7-5-6-8-18(17)34-3)29(25(32)24(20)31)10-9-28-11-13-36-14-12-28/h5-8,22,27,30H,9-14H2,1-4H3/b23-20-/t22-/m0/s1

Potential Energy
Epot(MMFF94)=124.968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.548 g/mol
• logS: -3.55408
• SlogP: 2.27614
• Reactive groups: 1

Topological Properties

• Globularity: 0.233615
• Sterimol/B1: 4.68062
• Sterimol/B2: 5.26001
• Sterimol/B3: 5.55151
• Sterimol/B4: 7.28673
• Sterimol/L: 17.9056

Surface and Volume Properties

• Accessible surface: 732.803
• Positive charged surface: 544.863
• Negative charged surface: 187.941
• Volume: 466.75
• Hydrophobic surface: 562.28
• Hydrophilic surface: 170.523

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 0