ASINEX-ZINC04047755

MMsINC code: MMs00298499

• Type: Neutral
• Formula: C₂₆H₂₆N₂O₃
• SMILES: O=C1C2=C(N=C(C)C(C(OC)=O)C2c2cc3c4c(n(c3cc2)CC)cccc4)CCC1
• InChI: InChI=1/C26H26N2O3/c1-4-28-20-10-6-5-8-17(20)18-14-16(12-13-21(18)28)24-23(26(30)31-3)15(2)27-19-9-7-11-22(29)25(19)24/h5-6,8,10,12-14,23-24H,4,7,9,11H2,1-3H3/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=74.2572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.505 g/mol
• logS: -5.426
• SlogP: 5.4352
• Reactive groups: 1

Topological Properties

• Globularity: 0.229968
• Sterimol/B1: 2.77969
• Sterimol/B2: 3.09973
• Sterimol/B3: 6.82808
• Sterimol/B4: 8.1568
• Sterimol/L: 16.3789

Surface and Volume Properties

• Accessible surface: 680.465
• Positive charged surface: 455.729
• Negative charged surface: 214.833
• Volume: 403.5
• Hydrophobic surface: 599.112
• Hydrophilic surface: 81.353

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0