ASINEX-ZINC04993305

MMsINC code: MMs00425864

• Type: Neutral
• Formula: C₂₇H₃₀N₂O₂
• SMILES: O=C1C2=C(N=C(C)C(C(=O)Nc3ccccc3C)C2c2cc(ccc2)C)CC(C1)(C)C
• InChI: InChI=1/C27H30N2O2/c1-16-9-8-11-19(13-16)24-23(26(31)29-20-12-7-6-10-17(20)2)18(3)28-21-14-27(4,5)15-22(30)25(21)24/h6-13,23-24H,14-15H2,1-5H3,(H,29,31)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=112.705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.549 g/mol
• logS: -6.32129
• SlogP: 5.75964
• Reactive groups: 1

Topological Properties

• Globularity: 0.220125
• Sterimol/B1: 2.29264
• Sterimol/B2: 3.40083
• Sterimol/B3: 6.82342
• Sterimol/B4: 10.6466
• Sterimol/L: 15.6617

Surface and Volume Properties

• Accessible surface: 692.277
• Positive charged surface: 432.316
• Negative charged surface: 259.961
• Volume: 420.625
• Hydrophobic surface: 610.522
• Hydrophilic surface: 81.755

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1