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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=77.5265 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: 0.0777681 | Sterimol/B1: 2.17874 | Sterimol/B2: 2.38131 | Sterimol/B3: 6.10776 | |||
| Sterimol/B4: 6.64736 | Sterimol/L: 21.5738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.37 | Positive charged surface: 533.79 | Negative charged surface: 177.58 | Volume: 430.25 | |||
| Hydrophobic surface: 580.073 | Hydrophilic surface: 131.297 | |||||
| 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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