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| SMILES: | O1C(CO)C(NC(=O)C([NH3+])Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c 2nc1 |
| InChI: | InChI=1/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15-,16+,18+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.45 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.526 g/mol | logS: -3.09104 | SlogP: -1.41503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0621389 | Sterimol/B1: 3.22994 | Sterimol/B2: 4.10023 | Sterimol/B3: 4.19057 | |||
| Sterimol/B4: 7.97929 | Sterimol/L: 22.4609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.639 | Positive charged surface: 618.087 | Negative charged surface: 144.552 | Volume: 442.25 | |||
| Hydrophobic surface: 537.656 | Hydrophilic surface: 224.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| 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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