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| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)c2ccccc2C)ccc1N1CCCCC1 |
| InChI: | InChI=1/C25H31N3O3/c1-18-8-3-4-10-21(18)25(30)27-19-11-12-23(28-13-5-2-6-14-28)22(16-19)24(29)26-17-20-9-7-15-31-20/h3-4,8,10-12,16,20H,2,5-7,9,13-15,17H2,1H3,(H,26,29)(H,27,30)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=166.489 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.541 g/mol | logS: -5.3515 | SlogP: 4.14642 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0562155 | Sterimol/B1: 2.99979 | Sterimol/B2: 4.47034 | Sterimol/B3: 6.29923 | |||
| Sterimol/B4: 8.4488 | Sterimol/L: 18.2836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.484 | Positive charged surface: 530.846 | Negative charged surface: 201.638 | Volume: 419.25 | |||
| Hydrophobic surface: 666.033 | Hydrophilic surface: 66.451 | |||||
| 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.