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| SMILES: | O=C(\N=C(/Nc1nc(cc(n1)C)C)\NCCc1c2c([nH]c1)cccc2)CCCCCC |
| InChI: | InChI=1/C24H32N6O/c1-4-5-6-7-12-22(31)29-23(30-24-27-17(2)15-18(3)28-24)25-14-13-19-16-26-21-11-9-8-10-20(19)21/h8-11,15-16,26H,4-7,12-14H2,1-3H3,(H2,25,27,28,29,30,31) |
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Potential Energy Epot(MMFF94)=27.9459 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.561 g/mol | logS: -6.43093 | SlogP: 4.67191 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.069254 | Sterimol/B1: 4.31544 | Sterimol/B2: 4.85816 | Sterimol/B3: 5.6971 | |||
| Sterimol/B4: 5.70525 | Sterimol/L: 22.1265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 782.5 | Positive charged surface: 554.725 | Negative charged surface: 223.319 | Volume: 432.5 | |||
| Hydrophobic surface: 625.965 | Hydrophilic surface: 156.535 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.