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| SMILES: | O=C1N(CCCCCC(=O)NC(C2CCCC2)c2ccccc2)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C26H30N2O3/c29-23(27-24(20-13-6-7-14-20)19-11-3-1-4-12-19)17-5-2-10-18-28-25(30)21-15-8-9-16-22(21)26(28)31/h1,3-4,8-9,11-12,15-16,20,24H,2,5-7,10,13-14,17-18H2,(H,27,29)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.537 g/mol | logS: -6.02158 | SlogP: 4.9862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0452889 | Sterimol/B1: 2.53353 | Sterimol/B2: 3.68115 | Sterimol/B3: 4.00192 | |||
| Sterimol/B4: 9.39316 | Sterimol/L: 21.365 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.689 | Positive charged surface: 493.939 | Negative charged surface: 260.75 | Volume: 423.25 | |||
| Hydrophobic surface: 649.624 | Hydrophilic surface: 105.065 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.