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| SMILES: | OC1C(NC(=O)c2cccnc2)CC(O)(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C22H26N4O6/c23-19(29)15(9-13-5-2-1-3-6-13)26-21(31)22(32)10-16(18(28)17(27)11-22)25-20(30)14-7-4-8-24-12-14/h1-8,12,15-18,27-28,32H,9-11H2,(H2,23,29)(H,25,30)(H,26,31)/t15-,16+,17-,18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.472 g/mol | logS: -2.49813 | SlogP: -1.36053 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10643 | Sterimol/B1: 2.46906 | Sterimol/B2: 3.18595 | Sterimol/B3: 5.4797 | |||
| Sterimol/B4: 9.84748 | Sterimol/L: 17.5836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.392 | Positive charged surface: 466.786 | Negative charged surface: 239.607 | Volume: 400.75 | |||
| Hydrophobic surface: 448.377 | Hydrophilic surface: 258.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.