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| SMILES: | O1C2C(OCC2NC(=O)c2ccccc2)C(Nc2nc(ccn2)-c2ccc(cc2)-c2ccccc2)C 1 |
| InChI: | InChI=1/C29H26N4O3/c34-28(22-9-5-2-6-10-22)31-24-17-35-27-25(18-36-26(24)27)33-29-30-16-15-23(32-29)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-16,24-27H,17-18H2,(H,31,34)(H,30,32,33)/t24-,25-,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=134.993 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.552 g/mol | logS: -8.03093 | SlogP: 4.1873 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0113799 | Sterimol/B1: 3.21084 | Sterimol/B2: 3.64492 | Sterimol/B3: 3.66227 | |||
| Sterimol/B4: 9.17063 | Sterimol/L: 25.8192 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.255 | Positive charged surface: 484.68 | Negative charged surface: 309.968 | Volume: 460.25 | |||
| Hydrophobic surface: 705.716 | Hydrophilic surface: 105.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.