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| SMILES: | O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1C(=O)N CCCOCC |
| InChI: | InChI=1/C32H40N4O6/c1-5-42-18-8-13-33-32(38)27-21-24(34-31(37)23-19-25(39-2)22-26(20-23)40-3)11-12-28(27)35-14-16-36(17-15-35)29-9-6-7-10-30(29)41-4/h6-7,9-12,19-22H,5,8,13-18H2,1-4H3,(H,33,38)(H,34,37) |
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Potential Energy Epot(MMFF94)=286.269 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.694 g/mol | logS: -6.12176 | SlogP: 4.4477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0244848 | Sterimol/B1: 2.50536 | Sterimol/B2: 3.16383 | Sterimol/B3: 4.09574 | |||
| Sterimol/B4: 17.3037 | Sterimol/L: 23.2825 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 990.293 | Positive charged surface: 766.346 | Negative charged surface: 223.947 | Volume: 563 | |||
| Hydrophobic surface: 851.978 | Hydrophilic surface: 138.315 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.