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| SMILES: | O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)CC1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C29H27N5O3/c30-27-26-28(32-18-31-27)34(19-33-26)25-16-23(35)24(37-25)17-36-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19,23-25,35H,16-17H2,(H2,30,31,32)/t23-,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=164.094 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.567 g/mol | logS: -7.01587 | SlogP: 4.4726 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183959 | Sterimol/B1: 2.77341 | Sterimol/B2: 3.14421 | Sterimol/B3: 7.9469 | |||
| Sterimol/B4: 9.31672 | Sterimol/L: 18.0996 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.232 | Positive charged surface: 519.745 | Negative charged surface: 261.486 | Volume: 468.25 | |||
| Hydrophobic surface: 569.443 | Hydrophilic surface: 211.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.