ASINEX-ZINC02455630

MMsINC code: MMs00271767

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₃
• SMILES: O(C(=O)C1C(C2=C(N=C1C)CCCC2=O)c1ccc(N(C)C)cc1)C1CCCCC1
• InChI: InChI=1/C25H32N2O3/c1-16-22(25(29)30-19-8-5-4-6-9-19)23(17-12-14-18(15-13-17)27(2)3)24-20(26-16)10-7-11-21(24)28/h12-15,19,22-23H,4-11H2,1-3H3/t22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=80.9811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.542 g/mol
• logS: -4.46675
• SlogP: 4.8099
• Reactive groups: 1

Topological Properties

• Globularity: 0.107672
• Sterimol/B1: 2.34962
• Sterimol/B2: 3.20834
• Sterimol/B3: 6.78328
• Sterimol/B4: 8.15976
• Sterimol/L: 18.8166

Surface and Volume Properties

• Accessible surface: 697.7
• Positive charged surface: 529.728
• Negative charged surface: 167.972
• Volume: 413.125
• Hydrophobic surface: 643.649
• Hydrophilic surface: 54.051

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: 0
• Oprea's lead like rule: 1