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| SMILES: | O=C(NCCNc1ccncc1)C1N(CCC1)C(=O)C([NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/p+1/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.3141 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.488 g/mol | logS: -2.21107 | SlogP: 0.45387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104387 | Sterimol/B1: 2.74908 | Sterimol/B2: 3.9108 | Sterimol/B3: 4.72746 | |||
| Sterimol/B4: 8.75486 | Sterimol/L: 19.0244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.597 | Positive charged surface: 514.091 | Negative charged surface: 187.506 | Volume: 388.375 | |||
| Hydrophobic surface: 553.677 | Hydrophilic surface: 147.92 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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