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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C1N(CCC1)C(=O)C(NC(=O)C)C(CC)C |
| InChI: | InChI=1/C22H31N3O5/c1-4-14(2)19(23-15(3)26)21(28)25-12-8-11-18(25)20(27)24-17(22(29)30)13-16-9-6-5-7-10-16/h5-7,9-10,14,17-19H,4,8,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,29,30)/p-1/t14-,17-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.4843 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.498 g/mol | logS: -3.89363 | SlogP: 0.00557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173279 | Sterimol/B1: 3.16443 | Sterimol/B2: 4.35931 | Sterimol/B3: 5.91843 | |||
| Sterimol/B4: 8.50784 | Sterimol/L: 15.5571 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.342 | Positive charged surface: 411.314 | Negative charged surface: 235.028 | Volume: 410.875 | |||
| Hydrophobic surface: 475.064 | Hydrophilic surface: 171.278 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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