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| SMILES: | O=C(N)c1cc(NC(=O)CCCCC(=O)Nc2cc(ccc2)C(=O)N)ccc1 |
| InChI: | InChI=1/C20H22N4O4/c21-19(27)13-5-3-7-15(11-13)23-17(25)9-1-2-10-18(26)24-16-8-4-6-14(12-16)20(22)28/h3-8,11-12H,1-2,9-10H2,(H2,21,27)(H2,22,28)(H,23,25)(H,24,26) |
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Potential Energy Epot(MMFF94)=80.9593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.42 g/mol | logS: -4.25502 | SlogP: 2.022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00804864 | Sterimol/B1: 2.80175 | Sterimol/B2: 2.86464 | Sterimol/B3: 3.05313 | |||
| Sterimol/B4: 6.50225 | Sterimol/L: 21.6916 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.404 | Positive charged surface: 432.181 | Negative charged surface: 250.223 | Volume: 356.25 | |||
| Hydrophobic surface: 391.523 | Hydrophilic surface: 290.881 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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: no related molecules available.