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| SMILES: | O(C)c1cc(ccc1OC)CCNc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(OC)c c1 |
| InChI: | InChI=1/C26H31N5O7/c1-30-23-22(24(33)29-26(30)34)31(14-17(32)15-38-19-8-6-18(35-2)7-9-19)25(28-23)27-12-11-16-5-10-20(36-3)21(13-16)37-4/h5-10,13,17,32H,11-12,14-15H2,1-4H3,(H,27,28)(H,29,33,34)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.2525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.562 g/mol | logS: -4.81521 | SlogP: 2.56937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070625 | Sterimol/B1: 3.4488 | Sterimol/B2: 4.78821 | Sterimol/B3: 4.81533 | |||
| Sterimol/B4: 10.9193 | Sterimol/L: 23.4516 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 876.818 | Positive charged surface: 659.065 | Negative charged surface: 217.753 | Volume: 483.125 | |||
| Hydrophobic surface: 670.63 | Hydrophilic surface: 206.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.