PUBCHEM-ZINC03168842

MMsINC code: MMs03004493

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₃
• SMILES: OC(C#Cc1ccccc1)(CNC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C22H22N2O3/c1-22(27,12-11-16-7-3-2-4-8-16)15-24-20(21(25)26)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,14,20,23-24,27H,13,15H2,1H3,(H,25,26)/t20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=83.3433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.429 g/mol
• logS: -4.2934
• SlogP: 2.55588
• Reactive groups: 0

Topological Properties

• Globularity: 0.122064
• Sterimol/B1: 2.84141
• Sterimol/B2: 2.90078
• Sterimol/B3: 6.15364
• Sterimol/B4: 8.47179
• Sterimol/L: 16.6521

Surface and Volume Properties

• Accessible surface: 665.608
• Positive charged surface: 392.972
• Negative charged surface: 269.472
• Volume: 358.125
• Hydrophobic surface: 490.443
• Hydrophilic surface: 175.165

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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