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| SMILES: | O=C1N(c2c(cccc2)C12[NH+]1C(CC2C(=O)Nc2cc(ccc2)CC)CCC1)C |
| InChI: | InChI=1/C24H27N3O2/c1-3-16-8-6-9-17(14-16)25-22(28)20-15-18-10-7-13-27(18)24(20)19-11-4-5-12-21(19)26(2)23(24)29/h4-6,8-9,11-12,14,18,20H,3,7,10,13,15H2,1-2H3,(H,25,28)/p+1/t18-,20+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.6642 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: 0.116329 | Sterimol/B1: 3.96524 | Sterimol/B2: 4.07961 | Sterimol/B3: 4.81323 | |||
| Sterimol/B4: 6.40909 | Sterimol/L: 16.0217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.675 | Positive charged surface: 460.836 | Negative charged surface: 199.84 | Volume: 395.5 | |||
| Hydrophobic surface: 581.768 | Hydrophilic surface: 78.907 | |||||
| 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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