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| SMILES: | O=C1N(C(=O)C2C1C1C(CCCCCCCCCC1)c1c2[nH]c2c1cccc2)c1ccccc1 |
| InChI: | InChI=1/C30H34N2O2/c33-29-26-22-17-11-6-4-2-1-3-5-10-16-21(22)25-23-18-12-13-19-24(23)31-28(25)27(26)30(34)32(29)20-14-8-7-9-15-20/h7-9,12-15,18-19,21-22,26-27,31H,1-6,10-11,16-17H2/t21-,22+,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=213.519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.614 g/mol | logS: -9.35616 | SlogP: 7.0691 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0715152 | Sterimol/B1: 3.17241 | Sterimol/B2: 3.68297 | Sterimol/B3: 4.382 | |||
| Sterimol/B4: 10.6299 | Sterimol/L: 16.4637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.345 | Positive charged surface: 435.27 | Negative charged surface: 242.503 | Volume: 449 | |||
| Hydrophobic surface: 625.134 | Hydrophilic surface: 57.211 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.