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| SMILES: | s1c2cc(n(c2cc1)C)C(=O)N1CCC(CC1)C(=O)NC(Cc1ccccc1)CC |
| InChI: | InChI=1/C24H29N3O2S/c1-3-19(15-17-7-5-4-6-8-17)25-23(28)18-9-12-27(13-10-18)24(29)21-16-22-20(26(21)2)11-14-30-22/h4-8,11,14,16,18-19H,3,9-10,12-13,15H2,1-2H3,(H,25,28)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.2714 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.581 g/mol | logS: -4.22418 | SlogP: 4.58867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118024 | Sterimol/B1: 2.46923 | Sterimol/B2: 4.65403 | Sterimol/B3: 5.56406 | |||
| Sterimol/B4: 8.66403 | Sterimol/L: 18.9895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.053 | Positive charged surface: 445.638 | Negative charged surface: 264.416 | Volume: 418.875 | |||
| Hydrophobic surface: 643.246 | Hydrophilic surface: 66.807 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.