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| SMILES: | O(C)c1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)C(=O)Cn1nnc2c1 cccc2 |
| InChI: | InChI=1/C30H33N5O4/c1-39-25-17-11-21(12-18-25)19-34(28(37)20-35-27-10-6-5-9-26(27)32-33-35)29(22-13-15-24(36)16-14-22)30(38)31-23-7-3-2-4-8-23/h5-6,9-18,23,29,36H,2-4,7-8,19-20H2,1H3,(H,31,38)/t29-/m0/s1 |
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Potential Energy Epot(MMFF94)=166.579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 527.625 g/mol | logS: -5.98519 | SlogP: 4.9928 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190652 | Sterimol/B1: 2.3539 | Sterimol/B2: 4.46254 | Sterimol/B3: 6.5376 | |||
| Sterimol/B4: 12.1377 | Sterimol/L: 19.3477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 803.172 | Positive charged surface: 527.21 | Negative charged surface: 275.962 | Volume: 502.25 | |||
| Hydrophobic surface: 641.768 | Hydrophilic surface: 161.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.