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| SMILES: | O=C1N(c2ccc(cc2)C(C)C)C(=O)NC2C1N(CC2)C(=O)CC(CC(=O)[O-])(C) C |
| InChI: | InChI=1/C22H29N3O5/c1-13(2)14-5-7-15(8-6-14)25-20(29)19-16(23-21(25)30)9-10-24(19)17(26)11-22(3,4)12-18(27)28/h5-8,13,16,19H,9-12H2,1-4H3,(H,23,30)(H,27,28)/p-1/t16-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=77.3335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.482 g/mol | logS: -5.03224 | SlogP: 1.392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0505702 | Sterimol/B1: 2.87059 | Sterimol/B2: 3.64432 | Sterimol/B3: 4.52618 | |||
| Sterimol/B4: 7.32423 | Sterimol/L: 20.0834 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.856 | Positive charged surface: 446.415 | Negative charged surface: 239.441 | Volume: 399.25 | |||
| Hydrophobic surface: 438.63 | Hydrophilic surface: 247.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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