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| 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)/p-1/t20-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.5781 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.421 g/mol | logS: -4.55385 | SlogP: 1.22118 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0899842 | Sterimol/B1: 2.5007 | Sterimol/B2: 3.01181 | Sterimol/B3: 6.41665 | |||
| Sterimol/B4: 7.15167 | Sterimol/L: 18.206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.206 | Positive charged surface: 369.981 | Negative charged surface: 287.343 | Volume: 360.875 | |||
| Hydrophobic surface: 509.684 | Hydrophilic surface: 151.522 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
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