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| SMILES: | o1cccc1C(=O)NCCCc1nc2c(n1Cc1ccc(cc1)C(C)C)cccc2 |
| InChI: | InChI=1/C25H27N3O2/c1-18(2)20-13-11-19(12-14-20)17-28-22-8-4-3-7-21(22)27-24(28)10-5-15-26-25(29)23-9-6-16-30-23/h3-4,6-9,11-14,16,18H,5,10,15,17H2,1-2H3,(H,26,29) |
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Potential Energy Epot(MMFF94)=65.697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.51 g/mol | logS: -6.73151 | SlogP: 5.42997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0596578 | Sterimol/B1: 2.07938 | Sterimol/B2: 3.09211 | Sterimol/B3: 4.4238 | |||
| Sterimol/B4: 11.7597 | Sterimol/L: 19.5231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.698 | Positive charged surface: 443.419 | Negative charged surface: 290.279 | Volume: 408.25 | |||
| Hydrophobic surface: 600.64 | Hydrophilic surface: 133.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.