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| SMILES: | O1CCCC1CN(CC1=Cc2c(NC1=O)c(cc(c2)C)C)C(=O)Nc1ccccc1 |
| InChI: | InChI=1/C24H27N3O3/c1-16-11-17(2)22-18(12-16)13-19(23(28)26-22)14-27(15-21-9-6-10-30-21)24(29)25-20-7-4-3-5-8-20/h3-5,7-8,11-13,21H,6,9-10,14-15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.0122 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.498 g/mol | logS: -5.28585 | SlogP: 4.35204 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102738 | Sterimol/B1: 3.23696 | Sterimol/B2: 4.71526 | Sterimol/B3: 5.68095 | |||
| Sterimol/B4: 8.54395 | Sterimol/L: 15.3236 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.553 | Positive charged surface: 471.417 | Negative charged surface: 236.136 | Volume: 402.125 | |||
| Hydrophobic surface: 634.382 | Hydrophilic surface: 73.171 | |||||
| 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.