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| SMILES: | O=C(NC1CCCC(C)C1C)CCc1c2c(n(c1)Cc1ccccc1)cccc2 |
| InChI: | InChI=1/C26H32N2O/c1-19-9-8-13-24(20(19)2)27-26(29)16-15-22-18-28(17-21-10-4-3-5-11-21)25-14-7-6-12-23(22)25/h3-7,10-12,14,18-20,24H,8-9,13,15-17H2,1-2H3,(H,27,29)/t19-,20+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.3094 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.555 g/mol | logS: -5.61434 | SlogP: 5.82947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0310455 | Sterimol/B1: 3.43109 | Sterimol/B2: 3.56156 | Sterimol/B3: 5.1721 | |||
| Sterimol/B4: 6.20692 | Sterimol/L: 20.6051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.168 | Positive charged surface: 467.687 | Negative charged surface: 243.13 | Volume: 413.5 | |||
| Hydrophobic surface: 624.226 | Hydrophilic surface: 90.942 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.