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| SMILES: | O=C1NC(=Nc2c1cccc2)CCCC(=O)Nc1nc2c(n1CCC)cccc2 |
| InChI: | InChI=1/C22H23N5O2/c1-2-14-27-18-11-6-5-10-17(18)24-22(27)26-20(28)13-7-12-19-23-16-9-4-3-8-15(16)21(29)25-19/h3-6,8-11H,2,7,12-14H2,1H3,(H,23,25,29)(H,24,26,28) |
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Potential Energy Epot(MMFF94)=47.6817 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.459 g/mol | logS: -5.59792 | SlogP: 4.2951 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.012964 | Sterimol/B1: 2.15563 | Sterimol/B2: 2.46555 | Sterimol/B3: 3.45333 | |||
| Sterimol/B4: 9.70688 | Sterimol/L: 19.4508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.383 | Positive charged surface: 452.297 | Negative charged surface: 247.085 | Volume: 375.75 | |||
| Hydrophobic surface: 532.698 | Hydrophilic surface: 166.685 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.