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| SMILES: | OC1CCCCC1[NH2+]C1CC[NH+](CC1)CC(O)Cn1c2c(cccc2)cc1 |
| InChI: | InChI=1/C22H33N3O2/c26-19(16-25-14-9-17-5-1-3-7-21(17)25)15-24-12-10-18(11-13-24)23-20-6-2-4-8-22(20)27/h1,3,5,7,9,14,18-20,22-23,26-27H,2,4,6,8,10-13,15-16H2/p+2/t19-,20-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.3258 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.541 g/mol | logS: -2.28806 | SlogP: 0.1828 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573789 | Sterimol/B1: 2.43334 | Sterimol/B2: 3.46071 | Sterimol/B3: 4.19415 | |||
| Sterimol/B4: 7.30095 | Sterimol/L: 19.8464 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.852 | Positive charged surface: 518.573 | Negative charged surface: 154.833 | Volume: 392.625 | |||
| Hydrophobic surface: 579.521 | Hydrophilic surface: 98.331 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| 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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