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| SMILES: | O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C1=O)c1ccccc1)CCC(=O)[O-] |
| InChI: | InChI=1/C22H19N3O5/c26-16(27)11-10-15-17-18(20(29)25(19(17)28)12-6-2-1-3-7-12)22(24-15)13-8-4-5-9-14(13)23-21(22)30/h1-9,15,17-18,24H,10-11H2,(H,23,30)(H,26,27)/p-1/t15-,17+,18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.6363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.402 g/mol | logS: -3.90468 | SlogP: 0.4532 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.174369 | Sterimol/B1: 3.60102 | Sterimol/B2: 3.6415 | Sterimol/B3: 4.58736 | |||
| Sterimol/B4: 9.14967 | Sterimol/L: 15.5 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.409 | Positive charged surface: 327.272 | Negative charged surface: 283.137 | Volume: 357.875 | |||
| Hydrophobic surface: 388.33 | Hydrophilic surface: 222.079 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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