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| SMILES: | O1C(CCC1N1C=CC(=NC1=O)NC(=O)c1ccccc1)COC(c1ccccc1)(c1ccccc1) c1ccccc1 |
| InChI: | InChI=1/C35H31N3O4/c39-33(26-13-5-1-6-14-26)36-31-23-24-38(34(40)37-31)32-22-21-30(42-32)25-41-35(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,23-24,30,32H,21-22,25H2,(H,36,37,39,40)/t30-,32-/m1/s1 |
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Potential Energy Epot(MMFF94)=175.117 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 557.65 g/mol | logS: -8.57913 | SlogP: 6.5895 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107464 | Sterimol/B1: 5.31134 | Sterimol/B2: 5.34467 | Sterimol/B3: 5.79638 | |||
| Sterimol/B4: 7.85539 | Sterimol/L: 21.3993 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 883.344 | Positive charged surface: 508.536 | Negative charged surface: 374.808 | Volume: 537.875 | |||
| Hydrophobic surface: 796.31 | Hydrophilic surface: 87.034 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.