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| SMILES: | O=C(NC(C)c1nc2c(n1CC(=O)NC1CCCCC1)cccc2)c1ccccc1 |
| InChI: | InChI=1/C24H28N4O2/c1-17(25-24(30)18-10-4-2-5-11-18)23-27-20-14-8-9-15-21(20)28(23)16-22(29)26-19-12-6-3-7-13-19/h2,4-5,8-11,14-15,17,19H,3,6-7,12-13,16H2,1H3,(H,25,30)(H,26,29)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.9807 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.514 g/mol | logS: -5.41536 | SlogP: 4.3381 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0491396 | Sterimol/B1: 2.24024 | Sterimol/B2: 4.51017 | Sterimol/B3: 5.50195 | |||
| Sterimol/B4: 8.88243 | Sterimol/L: 19.6223 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.877 | Positive charged surface: 459.002 | Negative charged surface: 263.876 | Volume: 406.875 | |||
| Hydrophobic surface: 624.584 | Hydrophilic surface: 98.293 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.