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| SMILES: | O1CCCC1CN\C=C\1/C(=O)N(c2cc(C)c(cc2)C)C(=O)NC/1=O |
| InChI: | InChI=1/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14,19H,3-4,7,9H2,1-2H3,(H,20,22,24)/b15-10+/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.3439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.383 g/mol | logS: -3.93762 | SlogP: 1.53874 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0402444 | Sterimol/B1: 2.70783 | Sterimol/B2: 3.69778 | Sterimol/B3: 4.26221 | |||
| Sterimol/B4: 5.24626 | Sterimol/L: 19.2389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.697 | Positive charged surface: 404.538 | Negative charged surface: 205.159 | Volume: 323.5 | |||
| Hydrophobic surface: 460.192 | Hydrophilic surface: 149.505 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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