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| SMILES: | O=C(NC(CC(C)C)C(=O)NN)C(NC(=O)C(N)CC(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C21H35N5O3/c1-13(2)10-16(22)19(27)24-18(12-15-8-6-5-7-9-15)20(28)25-17(11-14(3)4)21(29)26-23/h5-9,13-14,16-18H,10-12,22-23H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/t16-,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=142.999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.543 g/mol | logS: -4.83374 | SlogP: 0.60807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0916856 | Sterimol/B1: 2.25487 | Sterimol/B2: 3.84367 | Sterimol/B3: 4.73546 | |||
| Sterimol/B4: 10.0231 | Sterimol/L: 17.195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.592 | Positive charged surface: 470.805 | Negative charged surface: 237.786 | Volume: 413.75 | |||
| Hydrophobic surface: 421.505 | Hydrophilic surface: 287.087 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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
