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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(Nc2nc(ccn2)C(C)(C)C)C 1 |
| InChI: | InChI=1/C27H30N4O5/c1-27(2,3)22-13-14-28-25(31-22)30-20-15-33-24-21(16-34-23(20)24)36-26(32)29-17-9-11-19(12-10-17)35-18-7-5-4-6-8-18/h4-14,20-21,23-24H,15-16H2,1-3H3,(H,29,32)(H,28,30,31)/t20-,21+,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=122.746 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.56 g/mol | logS: -6.04356 | SlogP: 4.7618 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0225559 | Sterimol/B1: 2.4887 | Sterimol/B2: 3.65668 | Sterimol/B3: 5.20013 | |||
| Sterimol/B4: 5.73542 | Sterimol/L: 27.0931 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 834.654 | Positive charged surface: 587.036 | Negative charged surface: 247.618 | Volume: 467.125 | |||
| Hydrophobic surface: 668.915 | Hydrophilic surface: 165.739 | |||||
| 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.