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| SMILES: | O=C1NCCCCC1NC(=O)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C |
| InChI: | InChI=1/C23H24N4O2/c1-16-10-12-18(13-11-16)27-21(15-20(26-27)17-7-3-2-4-8-17)23(29)25-19-9-5-6-14-24-22(19)28/h2-4,7-8,10-13,15,19H,5-6,9,14H2,1H3,(H,24,28)(H,25,29)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.471 g/mol | logS: -5.63366 | SlogP: 3.24622 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0925726 | Sterimol/B1: 2.9551 | Sterimol/B2: 3.90367 | Sterimol/B3: 4.01541 | |||
| Sterimol/B4: 12.4289 | Sterimol/L: 14.8655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.035 | Positive charged surface: 403.79 | Negative charged surface: 269.245 | Volume: 376.375 | |||
| Hydrophobic surface: 573.865 | Hydrophilic surface: 99.17 | |||||
| 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.