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| SMILES: | O(Cc1ccccc1)c1cc(ccc1OC)C[NH+]1CC[NH+]2C(CCC2)C1C1CCCCC1 |
| InChI: | InChI=1/C28H38N2O2/c1-31-26-15-14-23(19-27(26)32-21-22-9-4-2-5-10-22)20-30-18-17-29-16-8-13-25(29)28(30)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,19,24-25,28H,3,6-8,11-13,16-18,20-21H2,1H3/p+2/t25-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=166.206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.64 g/mol | logS: -5.84969 | SlogP: 3.2017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169767 | Sterimol/B1: 2.26994 | Sterimol/B2: 2.85243 | Sterimol/B3: 7.31602 | |||
| Sterimol/B4: 10.2138 | Sterimol/L: 18.3886 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.525 | Positive charged surface: 605.142 | Negative charged surface: 169.383 | Volume: 468.375 | |||
| Hydrophobic surface: 737.459 | Hydrophilic surface: 37.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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: 1 | ||||
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