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| SMILES: | Oc1ccc(cc1)C1C2C(=NC(=C)C1C(=O)Nc1nc(ccc1)C)CC(CC2=O)C |
| InChI: | InChI=1/C24H25N3O3/c1-13-11-18-23(19(29)12-13)22(16-7-9-17(28)10-8-16)21(15(3)26-18)24(30)27-20-6-4-5-14(2)25-20/h4-10,13,21-23,28H,3,11-12H2,1-2H3,(H,25,27,30)/t13-,21+,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=145.022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.482 g/mol | logS: -3.90618 | SlogP: 4.01762 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.121945 | Sterimol/B1: 3.13313 | Sterimol/B2: 4.16494 | Sterimol/B3: 4.94473 | |||
| Sterimol/B4: 6.45458 | Sterimol/L: 16.1284 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.753 | Positive charged surface: 431.083 | Negative charged surface: 193.67 | Volume: 384.625 | |||
| Hydrophobic surface: 480.009 | Hydrophilic surface: 144.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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