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| SMILES: | OC(=O)C1N(CCC1)C(=O)C1CCN(CC1)C(=O)C(N)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C22H28N4O4/c23-17(12-15-13-24-18-5-2-1-4-16(15)18)21(28)25-10-7-14(8-11-25)20(27)26-9-3-6-19(26)22(29)30/h1-2,4-5,13-14,17,19,24H,3,6-12,23H2,(H,29,30)/t17-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.3809 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.49 g/mol | logS: -2.39141 | SlogP: 1.35187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0570597 | Sterimol/B1: 3.02549 | Sterimol/B2: 4.76699 | Sterimol/B3: 5.09159 | |||
| Sterimol/B4: 5.09914 | Sterimol/L: 19.6555 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.587 | Positive charged surface: 454.833 | Negative charged surface: 215.605 | Volume: 391.75 | |||
| Hydrophobic surface: 459.528 | Hydrophilic surface: 215.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.