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| SMILES: | O1C2C(OCC2NC(=O)c2ccccc2)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1 |
| InChI: | InChI=1/C24H22N4O5/c29-23(14-4-2-1-3-5-14)26-17-11-30-22-18(12-31-21(17)22)28-24-25-9-8-16(27-24)15-6-7-19-20(10-15)33-13-32-19/h1-10,17-18,21-22H,11-13H2,(H,26,29)(H,25,27,28)/t17-,18-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=112.342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.463 g/mol | logS: -5.55965 | SlogP: 2.249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.017799 | Sterimol/B1: 3.4265 | Sterimol/B2: 3.50733 | Sterimol/B3: 3.9068 | |||
| Sterimol/B4: 8.43215 | Sterimol/L: 22.4464 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.181 | Positive charged surface: 492.181 | Negative charged surface: 240.457 | Volume: 403.625 | |||
| Hydrophobic surface: 573.742 | Hydrophilic surface: 164.439 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.