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| SMILES: | o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NCCCc1ccccc1 |
| InChI: | InChI=1/C23H24N4O2/c24-19(13-17-14-26-20-11-5-4-10-18(17)20)23-27-21(15-29-23)22(28)25-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,14-15,19,26H,6,9,12-13,24H2,(H,25,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.5512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.471 g/mol | logS: -4.14561 | SlogP: 3.85644 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0326468 | Sterimol/B1: 3.53288 | Sterimol/B2: 3.6204 | Sterimol/B3: 3.959 | |||
| Sterimol/B4: 9.71328 | Sterimol/L: 18.7191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.476 | Positive charged surface: 431.1 | Negative charged surface: 282.697 | Volume: 382.875 | |||
| Hydrophobic surface: 558.773 | Hydrophilic surface: 159.703 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.