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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)NC(Cc1ccccc1)C(OC)= O |
| InChI: | InChI=1/C24H26N4O5/c1-32-23(30)21(12-17-8-4-2-5-9-17)27-22(29)20(13-19-14-25-16-26-19)28-24(31)33-15-18-10-6-3-7-11-18/h2-11,14,16,20-21H,12-13,15H2,1H3,(H,25,26)(H,27,29)(H,28,31)/p+1/t20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=46.9543 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.503 g/mol | logS: -4.58006 | SlogP: 1.83314 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117443 | Sterimol/B1: 2.24732 | Sterimol/B2: 3.66694 | Sterimol/B3: 6.07535 | |||
| Sterimol/B4: 11.6271 | Sterimol/L: 16.8584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.121 | Positive charged surface: 542.584 | Negative charged surface: 228.537 | Volume: 436 | |||
| Hydrophobic surface: 574.236 | Hydrophilic surface: 196.885 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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