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| SMILES: | O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(C(CC)C)C(=O)NC1=O |
| InChI: | InChI=1/C20H24N4O4/c1-4-10(2)24-19(26)15(18(25)23-20(24)27)17-16-12(7-8-21-17)13-9-11(28-3)5-6-14(13)22-16/h5-6,9-10,15,17,21-22H,4,7-8H2,1-3H3,(H,23,25,27)/t10-,15+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.6587 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.436 g/mol | logS: -3.24638 | SlogP: 1.95187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152238 | Sterimol/B1: 2.21745 | Sterimol/B2: 3.98053 | Sterimol/B3: 5.17009 | |||
| Sterimol/B4: 8.53752 | Sterimol/L: 16.1631 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.139 | Positive charged surface: 423.836 | Negative charged surface: 179.837 | Volume: 354.625 | |||
| Hydrophobic surface: 428.083 | Hydrophilic surface: 180.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
