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| SMILES: | O1c2c(OCC1CN1CCC3(N(c4ccccc4)C(=O)N=C3NC3CCCCC3)CC1)cccc2 |
| InChI: | InChI=1/C28H34N4O3/c33-27-30-26(29-21-9-3-1-4-10-21)28(32(27)22-11-5-2-6-12-22)15-17-31(18-16-28)19-23-20-34-24-13-7-8-14-25(24)35-23/h2,5-8,11-14,21,23H,1,3-4,9-10,15-20H2,(H,29,30,33)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=518.769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.605 g/mol | logS: -5.91847 | SlogP: 4.622 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0637543 | Sterimol/B1: 2.98494 | Sterimol/B2: 3.58672 | Sterimol/B3: 4.44307 | |||
| Sterimol/B4: 12.5257 | Sterimol/L: 18.2999 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.863 | Positive charged surface: 517.346 | Negative charged surface: 234.517 | Volume: 457.75 | |||
| Hydrophobic surface: 679.661 | Hydrophilic surface: 72.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.