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| SMILES: | O(C(=O)C1C23N(c4c(C25C2[NH+](CC5)CCCC2(C1)CC3)cccc4)C=O)C |
| InChI: | InChI=1/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3/p+1/t16-,19-,20-,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.84 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.469 g/mol | logS: -3.10527 | SlogP: 1.0637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.283561 | Sterimol/B1: 2.39795 | Sterimol/B2: 2.63152 | Sterimol/B3: 5.43855 | |||
| Sterimol/B4: 9.46469 | Sterimol/L: 12.4955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.57 | Positive charged surface: 416.079 | Negative charged surface: 137.491 | Volume: 356.75 | |||
| Hydrophobic surface: 463.568 | Hydrophilic surface: 90.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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