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| SMILES: | O=C1N(CC(=O)Nc2cc3CCCc3cc2)C(=O)NC12CCc1c(C2)cccc1 |
| InChI: | InChI=1/C23H23N3O3/c27-20(24-19-9-8-15-6-3-7-17(15)12-19)14-26-21(28)23(25-22(26)29)11-10-16-4-1-2-5-18(16)13-23/h1-2,4-5,8-9,12H,3,6-7,10-11,13-14H2,(H,24,27)(H,25,29)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.6293 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.455 g/mol | logS: -5.60695 | SlogP: 2.59318 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0790563 | Sterimol/B1: 2.49508 | Sterimol/B2: 3.33109 | Sterimol/B3: 4.50357 | |||
| Sterimol/B4: 8.54727 | Sterimol/L: 18.6864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.133 | Positive charged surface: 426.006 | Negative charged surface: 229.126 | Volume: 365 | |||
| Hydrophobic surface: 531.088 | Hydrophilic surface: 124.045 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.