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| SMILES: | O=C1N=C(Nc2c1cc(cc2)CN(CC#C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C( =O)[O-])N |
| InChI: | InChI=1/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/p-2/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.4525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.461 g/mol | logS: -5.49502 | SlogP: -1.14839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0645119 | Sterimol/B1: 2.47095 | Sterimol/B2: 3.69283 | Sterimol/B3: 5.08157 | |||
| Sterimol/B4: 11.558 | Sterimol/L: 19.4829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.425 | Positive charged surface: 395.426 | Negative charged surface: 370.999 | Volume: 432.375 | |||
| Hydrophobic surface: 360.117 | Hydrophilic surface: 406.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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