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| SMILES: | O(C)c1cc(NC(=O)C2CC3N(CCC3)C23c2c(NC3=O)cccc2)ccc1 |
| InChI: | InChI=1/C22H23N3O3/c1-28-16-8-4-6-14(12-16)23-20(26)18-13-15-7-5-11-25(15)22(18)17-9-2-3-10-19(17)24-21(22)27/h2-4,6,8-10,12,15,18H,5,7,11,13H2,1H3,(H,23,26)(H,24,27)/t15-,18-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=135.84 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.444 g/mol | logS: -4.31354 | SlogP: 3.2771 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112895 | Sterimol/B1: 3.22215 | Sterimol/B2: 4.30436 | Sterimol/B3: 5.24978 | |||
| Sterimol/B4: 6.70583 | Sterimol/L: 16.1502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.323 | Positive charged surface: 423.482 | Negative charged surface: 186.841 | Volume: 356.625 | |||
| Hydrophobic surface: 530.225 | Hydrophilic surface: 80.098 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
