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| SMILES: | O=C(NC1C2CC3CC1CC(C2)C3)CN1c2c(CC1C)cccc2 |
| InChI: | InChI=1/C21H28N2O/c1-13-6-16-4-2-3-5-19(16)23(13)12-20(24)22-21-17-8-14-7-15(10-17)11-18(21)9-14/h2-5,13-15,17-18,21H,6-12H2,1H3,(H,22,24)/t13-,14-,15+,17-,18+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=132.135 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.468 g/mol | logS: -4.69698 | SlogP: 3.37847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0912737 | Sterimol/B1: 2.46904 | Sterimol/B2: 2.71041 | Sterimol/B3: 5.18536 | |||
| Sterimol/B4: 6.86392 | Sterimol/L: 16.299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.562 | Positive charged surface: 418.579 | Negative charged surface: 157.983 | Volume: 335.5 | |||
| Hydrophobic surface: 524.758 | Hydrophilic surface: 51.804 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.