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| SMILES: | s1c2cc(n(c2cc1)C)C(=O)N1CCC(CC1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C24H27N3O2S/c1-26-20-11-14-30-22(20)15-21(26)24(29)27-12-9-17(10-13-27)23(28)25-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,11,14-15,17,19H,4,6,8-10,12-13H2,1H3,(H,25,28)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.2113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.565 g/mol | logS: -4.53459 | SlogP: 4.74047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103822 | Sterimol/B1: 2.44388 | Sterimol/B2: 5.16152 | Sterimol/B3: 5.57341 | |||
| Sterimol/B4: 6.85364 | Sterimol/L: 17.3246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.026 | Positive charged surface: 438.833 | Negative charged surface: 245.193 | Volume: 402.5 | |||
| Hydrophobic surface: 623.971 | Hydrophilic surface: 60.055 | |||||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.