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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NNC(=O)C([NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C26H28N4O4/c27-22(16-19-10-4-1-5-11-19)24(31)29-30-25(32)23(17-20-12-6-2-7-13-20)28-26(33)34-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18,27H2,(H,28,33)(H,29,31)(H,30,32)/p+1/t22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=84.324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.542 g/mol | logS: -5.3906 | SlogP: 1.79104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0619459 | Sterimol/B1: 2.81028 | Sterimol/B2: 5.2688 | Sterimol/B3: 6.29631 | |||
| Sterimol/B4: 7.87621 | Sterimol/L: 20.546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 834.477 | Positive charged surface: 503.17 | Negative charged surface: 331.308 | Volume: 455.125 | |||
| Hydrophobic surface: 654.773 | Hydrophilic surface: 179.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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