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| SMILES: | O(C)c1cc(ccc1)C([NH+]1CC([NH+](CC1C)CC=C)C)c1ccc(cc1)C(=O)N1 CCCCC1 |
| InChI: | InChI=1/C29H39N3O2/c1-5-16-31-20-23(3)32(21-22(31)2)28(26-10-9-11-27(19-26)34-4)24-12-14-25(15-13-24)29(33)30-17-7-6-8-18-30/h5,9-15,19,22-23,28H,1,6-8,16-18,20-21H2,2-4H3/p+2/t22-,23+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=145.537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.666 g/mol | logS: -5.0175 | SlogP: 2.2526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114847 | Sterimol/B1: 2.24259 | Sterimol/B2: 6.53688 | Sterimol/B3: 7.25809 | |||
| Sterimol/B4: 8.54321 | Sterimol/L: 19.216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.118 | Positive charged surface: 607.71 | Negative charged surface: 217.409 | Volume: 500.875 | |||
| Hydrophobic surface: 693.148 | Hydrophilic surface: 131.97 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| 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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