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| SMILES: | OC1C(NC(=O)Nc2ccc(cc2)C(=O)C)C=C(CC1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C19H24N4O6/c1-10(24)11-2-4-13(5-3-11)22-19(29)23-14-8-12(9-15(25)17(14)27)18(28)21-7-6-16(20)26/h2-5,8,14-15,17,25,27H,6-7,9H2,1H3,(H2,20,26)(H,21,28)(H2,22,23,29)/t14-,15-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.4639 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.423 g/mol | logS: -2.2146 | SlogP: -0.5772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0494446 | Sterimol/B1: 2.35517 | Sterimol/B2: 3.56167 | Sterimol/B3: 5.34091 | |||
| Sterimol/B4: 8.60098 | Sterimol/L: 20.939 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.168 | Positive charged surface: 458.503 | Negative charged surface: 239.666 | Volume: 365.375 | |||
| Hydrophobic surface: 358.254 | Hydrophilic surface: 339.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.