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| SMILES: | O=C1N(c2c(cccc2)C12[NH+]1C(CC2C(=O)Nc2ccc(cc2)CC)CCC1)C |
| InChI: | InChI=1/C24H27N3O2/c1-3-16-10-12-17(13-11-16)25-22(28)20-15-18-7-6-14-27(18)24(20)19-8-4-5-9-21(19)26(2)23(24)29/h4-5,8-13,18,20H,3,6-7,14-15H2,1-2H3,(H,25,28)/p+1/t18-,20-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.943 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.507 g/mol | logS: -5.12192 | SlogP: 2.43807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140807 | Sterimol/B1: 3.66597 | Sterimol/B2: 5.07094 | Sterimol/B3: 5.31733 | |||
| Sterimol/B4: 6.46959 | Sterimol/L: 16.0623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.269 | Positive charged surface: 466.878 | Negative charged surface: 180.391 | Volume: 395.75 | |||
| Hydrophobic surface: 565.565 | Hydrophilic surface: 81.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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