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| SMILES: | O=C(Nc1cc(C(=O)NC(CC)C)c(N2CCCCC2)cc1)C1CC1c1ccccc1 |
| InChI: | InChI=1/C26H33N3O2/c1-3-18(2)27-26(31)23-16-20(12-13-24(23)29-14-8-5-9-15-29)28-25(30)22-17-21(22)19-10-6-4-7-11-19/h4,6-7,10-13,16,18,21-22H,3,5,8-9,14-15,17H2,1-2H3,(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=167.121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.569 g/mol | logS: -5.08187 | SlogP: 4.9474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0917776 | Sterimol/B1: 2.38632 | Sterimol/B2: 2.51052 | Sterimol/B3: 5.49573 | |||
| Sterimol/B4: 10.7378 | Sterimol/L: 16.1004 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.279 | Positive charged surface: 532.995 | Negative charged surface: 218.284 | Volume: 433.875 | |||
| Hydrophobic surface: 641.802 | Hydrophilic surface: 109.477 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.