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| SMILES: | O=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1c2c([nH]c1)cccc2)C(CC)C |
| InChI: | InChI=1/C22H28N6O/c1-5-14(2)20(29)27-21(28-22-25-15(3)12-16(4)26-22)23-11-10-17-13-24-19-9-7-6-8-18(17)19/h6-9,12-14,24H,5,10-11H2,1-4H3,(H2,23,25,26,27,28,29)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.5659 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.507 g/mol | logS: -5.08704 | SlogP: 3.74761 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655816 | Sterimol/B1: 2.5653 | Sterimol/B2: 4.04505 | Sterimol/B3: 4.89439 | |||
| Sterimol/B4: 12.2058 | Sterimol/L: 16.9705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.989 | Positive charged surface: 479.248 | Negative charged surface: 231.313 | Volume: 395.875 | |||
| Hydrophobic surface: 551.312 | Hydrophilic surface: 163.677 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.