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| SMILES: | O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCC1[NH+](CCC1)C)c1ccccc1 |
| InChI: | InChI=1/C21H26N4O2/c1-25-14-6-10-18(25)11-13-23-21(27)19(15-17-9-5-12-22-17)24-20(26)16-7-3-2-4-8-16/h2-5,7-9,12,15,18,22H,6,10-11,13-14H2,1H3,(H,23,27)(H,24,26)/p+1/b19-15-/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.5237 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.473 g/mol | logS: -3.26664 | SlogP: 0.969 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667607 | Sterimol/B1: 2.19465 | Sterimol/B2: 5.65857 | Sterimol/B3: 5.85098 | |||
| Sterimol/B4: 6.89057 | Sterimol/L: 16.9496 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.638 | Positive charged surface: 470.536 | Negative charged surface: 205.102 | Volume: 371.875 | |||
| Hydrophobic surface: 523.037 | Hydrophilic surface: 152.601 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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