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| SMILES: | OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)NCC1CCCCC1 |
| InChI: | InChI=1/C21H27N3O3/c25-14-19(21(27)23-12-15-6-2-1-3-7-15)24-20(26)11-10-16-13-22-18-9-5-4-8-17(16)18/h4-5,8-11,13,15,19,22,25H,1-3,6-7,12,14H2,(H,23,27)(H,24,26)/b11-10+/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.5347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.465 g/mol | logS: -4.47113 | SlogP: 2.3547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0342518 | Sterimol/B1: 2.50325 | Sterimol/B2: 3.17215 | Sterimol/B3: 5.4738 | |||
| Sterimol/B4: 5.99247 | Sterimol/L: 22.4169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.945 | Positive charged surface: 447.54 | Negative charged surface: 234.561 | Volume: 367.625 | |||
| Hydrophobic surface: 523.638 | Hydrophilic surface: 164.307 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.