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| SMILES: | O1CCCC1CN(CC1=Cc2c(NC1=O)cccc2)C(=O)Cc1ccc(OC)cc1 |
| InChI: | InChI=1/C24H26N2O4/c1-29-20-10-8-17(9-11-20)13-23(27)26(16-21-6-4-12-30-21)15-19-14-18-5-2-3-7-22(18)25-24(19)28/h2-3,5,7-11,14,21H,4,6,12-13,15-16H2,1H3,(H,25,28)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.361 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.482 g/mol | logS: -4.86613 | SlogP: 3.28097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0752231 | Sterimol/B1: 2.0587 | Sterimol/B2: 2.9423 | Sterimol/B3: 4.58818 | |||
| Sterimol/B4: 11.7616 | Sterimol/L: 17.4205 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.864 | Positive charged surface: 487.643 | Negative charged surface: 204.221 | Volume: 397.875 | |||
| Hydrophobic surface: 606.326 | Hydrophilic surface: 85.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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Ions/Tautomers related molecules: no related molecules available.