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| SMILES: | O(CC)c1ccc(cc1)CNC(=O)C1CC2N(CCC2)C12c1c(NC2=O)cccc1 |
| InChI: | InChI=1/C24H27N3O3/c1-2-30-18-11-9-16(10-12-18)15-25-22(28)20-14-17-6-5-13-27(17)24(20)19-7-3-4-8-21(19)26-23(24)29/h3-4,7-12,17,20H,2,5-6,13-15H2,1H3,(H,25,28)(H,26,29)/t17-,20-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=115.006 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.498 g/mol | logS: -4.58479 | SlogP: 3.6113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0826779 | Sterimol/B1: 3.85568 | Sterimol/B2: 4.20877 | Sterimol/B3: 5.38134 | |||
| Sterimol/B4: 5.57096 | Sterimol/L: 18.6444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.18 | Positive charged surface: 461.695 | Negative charged surface: 206.485 | Volume: 391.5 | |||
| Hydrophobic surface: 560.252 | Hydrophilic surface: 107.928 | |||||
| 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
