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| SMILES: | O(Cc1ccccc1)C(=O)NCC1CC2C([NH+](C1)C)Cc1c3c2cccc3n(c1)C |
| InChI: | InChI=1/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/p+1/t18-,21+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.5704 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.534 g/mol | logS: -3.97998 | SlogP: 3.27317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0257412 | Sterimol/B1: 3.14064 | Sterimol/B2: 3.91289 | Sterimol/B3: 4.13868 | |||
| Sterimol/B4: 6.16865 | Sterimol/L: 21.8462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.904 | Positive charged surface: 514.209 | Negative charged surface: 199.281 | Volume: 413.875 | |||
| Hydrophobic surface: 613.308 | Hydrophilic surface: 105.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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