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| SMILES: | OC1C(NC(=O)c2cccnc2)C=C(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N |
| InChI: | InChI=1/C22H24N4O6/c23-20(30)17(8-12-3-5-15(27)6-4-12)26-22(32)14-9-16(19(29)18(28)10-14)25-21(31)13-2-1-7-24-11-13/h1-7,9,11,16-19,27-29H,8,10H2,(H2,23,30)(H,25,31)(H,26,32)/t16-,17+,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.456 g/mol | logS: -2.33251 | SlogP: -0.84973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0872429 | Sterimol/B1: 3.1756 | Sterimol/B2: 5.02083 | Sterimol/B3: 5.40795 | |||
| Sterimol/B4: 7.02988 | Sterimol/L: 18.6262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.281 | Positive charged surface: 453.489 | Negative charged surface: 257.792 | Volume: 399.125 | |||
| Hydrophobic surface: 393.77 | Hydrophilic surface: 317.511 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: no related molecules available.