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| SMILES: | O=C(Nc1ccc(N2CCN(CC2)c2cc(ccc2)C)cc1)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C25H29N3O3/c1-18-5-4-6-21(17-18)28-15-13-27(14-16-28)20-11-9-19(10-12-20)26-24(29)22-7-2-3-8-23(22)25(30)31/h2-6,9-12,17,22-23H,7-8,13-16H2,1H3,(H,26,29)(H,30,31)/p-1/t22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.2223 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.517 g/mol | logS: -4.04664 | SlogP: 2.59242 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0370255 | Sterimol/B1: 2.45 | Sterimol/B2: 2.5761 | Sterimol/B3: 5.07044 | |||
| Sterimol/B4: 6.02942 | Sterimol/L: 21.005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.805 | Positive charged surface: 471.508 | Negative charged surface: 246.297 | Volume: 415.5 | |||
| Hydrophobic surface: 578.916 | Hydrophilic surface: 138.889 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| 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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