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| SMILES: | O(C)c1cc2c(nccc2CCCC2CC[NH2+]CC2C=C)cc1 |
| InChI: | InChI=1/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/p+1/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.23 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.449 g/mol | logS: -4.13837 | SlogP: 2.95157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13981 | Sterimol/B1: 2.4938 | Sterimol/B2: 3.81008 | Sterimol/B3: 5.29835 | |||
| Sterimol/B4: 9.757 | Sterimol/L: 14.8527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.207 | Positive charged surface: 479.38 | Negative charged surface: 127.963 | Volume: 336.875 | |||
| Hydrophobic surface: 492.031 | Hydrophilic surface: 120.176 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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