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| SMILES: | Oc1cc2CCC3C4CC(=O)N(CC[NH+]5CCCC5)C(=O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C24H32N2O3/c1-24-9-8-19-18-7-5-17(27)14-16(18)4-6-20(19)21(24)15-22(28)26(23(24)29)13-12-25-10-2-3-11-25/h5,7,14,19-21,27H,2-4,6,8-13,15H2,1H3/p+1/t19-,20+,21+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.0323 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.539 g/mol | logS: -4.45923 | SlogP: 1.89207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175895 | Sterimol/B1: 2.06465 | Sterimol/B2: 3.36988 | Sterimol/B3: 5.29863 | |||
| Sterimol/B4: 10.7985 | Sterimol/L: 15.078 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.302 | Positive charged surface: 468.283 | Negative charged surface: 165.019 | Volume: 399 | |||
| Hydrophobic surface: 502.962 | Hydrophilic surface: 130.34 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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