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| SMILES: | O(C)c1cc2CCC3C4CC(=O)N(CC[NH+](CC)CC)C(=O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C25H36N2O3/c1-5-26(6-2)13-14-27-23(28)16-22-21-9-7-17-15-18(30-4)8-10-19(17)20(21)11-12-25(22,3)24(27)29/h8,10,15,20-22H,5-7,9,11-14,16H2,1-4H3/p+1/t20-,21+,22-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.7788 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.582 g/mol | logS: -4.9736 | SlogP: 2.44107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.182404 | Sterimol/B1: 2.41044 | Sterimol/B2: 5.71003 | Sterimol/B3: 6.65392 | |||
| Sterimol/B4: 7.28357 | Sterimol/L: 15.9581 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.164 | Positive charged surface: 529.004 | Negative charged surface: 176.16 | Volume: 430.125 | |||
| Hydrophobic surface: 574.116 | Hydrophilic surface: 131.048 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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