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| SMILES: | O(C(=O)C)C1CCC2C3C(CCC12C)C1(CC(C#N)C(=O)NC1CC3)C |
| InChI: | InChI=1/C21H30N2O3/c1-12(24)26-18-7-5-15-14-4-6-17-21(3,10-13(11-22)19(25)23-17)16(14)8-9-20(15,18)2/h13-18H,4-10H2,1-3H3,(H,23,25)/t13-,14+,15+,16-,17-,18+,20+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.482 g/mol | logS: -3.73233 | SlogP: 3.18898 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11549 | Sterimol/B1: 3.10234 | Sterimol/B2: 3.37849 | Sterimol/B3: 4.12392 | |||
| Sterimol/B4: 6.46575 | Sterimol/L: 16.8919 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.147 | Positive charged surface: 378.733 | Negative charged surface: 198.414 | Volume: 351.875 | |||
| Hydrophobic surface: 388.608 | Hydrophilic surface: 188.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.