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| SMILES: | O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCCC2C)ccc1OC |
| InChI: | InChI=1/C25H29N3O3/c1-16-8-4-6-10-20(16)28-25(29)19-15-24(27-21-11-7-5-9-18(19)21)26-17-12-13-22(30-2)23(14-17)31-3/h5,7,9,11-16,20H,4,6,8,10H2,1-3H3,(H,26,27)(H,28,29)/t16-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=117.73 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.525 g/mol | logS: -5.8248 | SlogP: 5.3041 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0582263 | Sterimol/B1: 2.06381 | Sterimol/B2: 4.77985 | Sterimol/B3: 6.22044 | |||
| Sterimol/B4: 8.47138 | Sterimol/L: 20.1866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.203 | Positive charged surface: 531.702 | Negative charged surface: 194.76 | Volume: 415.25 | |||
| Hydrophobic surface: 635.242 | Hydrophilic surface: 96.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.