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| SMILES: | O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)NCCC=1CCCCC=1 |
| InChI: | InChI=1/C24H28N2O3/c27-22(25-15-14-17-8-2-1-3-9-17)16-29-24(28)23-18-10-4-6-12-20(18)26-21-13-7-5-11-19(21)23/h4,6,8,10,12H,1-3,5,7,9,11,13-16H2,(H,25,27) |
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Potential Energy Epot(MMFF94)=77.5199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.499 g/mol | logS: -5.58388 | SlogP: 4.27704 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046116 | Sterimol/B1: 2.43204 | Sterimol/B2: 3.59178 | Sterimol/B3: 4.29644 | |||
| Sterimol/B4: 9.66482 | Sterimol/L: 19.4266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.351 | Positive charged surface: 491.457 | Negative charged surface: 219.359 | Volume: 395.375 | |||
| Hydrophobic surface: 606.726 | Hydrophilic surface: 109.625 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.