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| SMILES: | O(C(=O)C1C23Nc4c(C25C2[N+](CC5)(CCCC2(C1)CC3)CC)cccc4)C |
| InChI: | InChI=1/C23H31N2O2/c1-3-25-13-6-9-21-10-11-23(17(15-21)19(26)27-2)22(12-14-25,20(21)25)16-7-4-5-8-18(16)24-23/h4-5,7-8,17,20,24H,3,6,9-15H2,1-2H3/q+1/t17-,20-,21+,22+,23+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=180.468 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.513 g/mol | logS: -3.13057 | SlogP: 3.4646 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.473512 | Sterimol/B1: 2.29976 | Sterimol/B2: 4.96779 | Sterimol/B3: 7.19634 | |||
| Sterimol/B4: 7.60494 | Sterimol/L: 11.9821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.572 | Positive charged surface: 418.364 | Negative charged surface: 134.208 | Volume: 360.125 | |||
| Hydrophobic surface: 485.657 | Hydrophilic surface: 66.915 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.