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| SMILES: | O1CC[NH+](CC1)CCCCC(C(CC)C)(CNC(=O)C[NH+](CC)CC)c1c2c(ccc1)c ccc2 |
| InChI: | InChI=1/C30H47N3O2/c1-5-25(4)30(24-31-29(34)23-32(6-2)7-3,17-10-11-18-33-19-21-35-22-20-33)28-16-12-14-26-13-8-9-15-27(26)28/h8-9,12-16,25H,5-7,10-11,17-24H2,1-4H3,(H,31,34)/p+2/t25-,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=135.183 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.741 g/mol | logS: -6.39056 | SlogP: 2.25 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12506 | Sterimol/B1: 2.23917 | Sterimol/B2: 5.20252 | Sterimol/B3: 5.92682 | |||
| Sterimol/B4: 11.13 | Sterimol/L: 21.3959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 864.947 | Positive charged surface: 652.073 | Negative charged surface: 208.145 | Volume: 538.25 | |||
| Hydrophobic surface: 713.227 | Hydrophilic surface: 151.72 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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: 0 | ||||
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