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| SMILES: | O=C1N(C2CCCCC2)C(=O)C2C3C=CC(C12)C3=C(c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C28H27NO2/c30-27-25-21-16-17-22(26(25)28(31)29(27)20-14-8-3-9-15-20)24(21)23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17,20-22,25-26H,3,8-9,14-15H2/t21-,22+,25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=157.866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.529 g/mol | logS: -5.86808 | SlogP: 5.05549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130225 | Sterimol/B1: 2.47956 | Sterimol/B2: 4.30106 | Sterimol/B3: 5.67166 | |||
| Sterimol/B4: 9.63215 | Sterimol/L: 16.6374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.452 | Positive charged surface: 427.202 | Negative charged surface: 259.25 | Volume: 413.625 | |||
| Hydrophobic surface: 600.502 | Hydrophilic surface: 85.95 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.