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| SMILES: | O1CC[NH+](CC1)CCOc1cc(c2c(CC(CC2)C(C(=O)Nc2ncccc2)C)c1C)C |
| InChI: | InChI=1/C26H35N3O3/c1-18-16-24(32-15-12-29-10-13-31-14-11-29)20(3)23-17-21(7-8-22(18)23)19(2)26(30)28-25-6-4-5-9-27-25/h4-6,9,16,19,21H,7-8,10-15,17H2,1-3H3,(H,27,28,30)/p+1/t19-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=101.025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.592 g/mol | logS: -4.80522 | SlogP: 2.37198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0496419 | Sterimol/B1: 1.98628 | Sterimol/B2: 3.67863 | Sterimol/B3: 4.21628 | |||
| Sterimol/B4: 11.8457 | Sterimol/L: 18.9818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.281 | Positive charged surface: 588.511 | Negative charged surface: 187.77 | Volume: 455.875 | |||
| Hydrophobic surface: 675.533 | Hydrophilic surface: 100.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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