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| SMILES: | Oc1c(cc(cc1C(C)(C)C)C(=O)C[n+]1ccc(cc1)C(=O)NCCCO)C(C)(C)C |
| InChI: | InChI=1/C25H34N2O4/c1-24(2,3)19-14-18(15-20(22(19)30)25(4,5)6)21(29)16-27-11-8-17(9-12-27)23(31)26-10-7-13-28/h8-9,11-12,14-15,28H,7,10,13,16H2,1-6H3,(H-,26,29,30,31)/p+1 |
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Potential Energy Epot(MMFF94)=135.162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.565 g/mol | logS: -5.29128 | SlogP: 3.5362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0474725 | Sterimol/B1: 2.43331 | Sterimol/B2: 4.19003 | Sterimol/B3: 4.36607 | |||
| Sterimol/B4: 9.74806 | Sterimol/L: 21.1022 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.14 | Positive charged surface: 541.13 | Negative charged surface: 226.01 | Volume: 436 | |||
| Hydrophobic surface: 497.372 | Hydrophilic surface: 269.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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: no related molecules available.