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| SMILES: | O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1n1c2ncnc(N)c2n c1 |
| InChI: | InChI=1/C29H27N5O4/c30-26-23-27(32-17-31-26)34(18-33-23)28-25(36)24(35)22(38-28)16-37-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28,35-36H,16H2,(H2,30,31,32)/t22-,24+,25+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=197.645 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 509.566 g/mol | logS: -6.61156 | SlogP: 3.4434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183927 | Sterimol/B1: 2.51947 | Sterimol/B2: 4.53154 | Sterimol/B3: 6.81665 | |||
| Sterimol/B4: 9.35772 | Sterimol/L: 17.7439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.064 | Positive charged surface: 513.564 | Negative charged surface: 255.5 | Volume: 471.875 | |||
| Hydrophobic surface: 538.819 | Hydrophilic surface: 230.245 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
