CHEMBRIDGE-ZINC00316130

MMsINC code: MMs00607624

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₂
• SMILES: O=C(NC1CCCCC1)c1ccccc1NC(=O)\C=C\c1ccccc1
• InChI: InChI=1/C22H24N2O2/c25-21(16-15-17-9-3-1-4-10-17)24-20-14-8-7-13-19(20)22(26)23-18-11-5-2-6-12-18/h1,3-4,7-10,13-16,18H,2,5-6,11-12H2,(H,23,26)(H,24,25)/b16-15+

Potential Energy
Epot(MMFF94)=78.3953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.446 g/mol
• logS: -5.47796
• SlogP: 4.401
• Reactive groups: 0

Topological Properties

• Globularity: 0.0349715
• Sterimol/B1: 2.55557
• Sterimol/B2: 3.07121
• Sterimol/B3: 3.72691
• Sterimol/B4: 10.1673
• Sterimol/L: 17.976

Surface and Volume Properties

• Accessible surface: 653.402
• Positive charged surface: 404.547
• Negative charged surface: 248.855
• Volume: 353
• Hydrophobic surface: 592.495
• Hydrophilic surface: 60.907

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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