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| SMILES: | O(C(C)C)CCCNC(=O)Cc1ccc(NC(=O)N2CCCCc3c2cccc3)cc1 |
| InChI: | InChI=1/C25H33N3O3/c1-19(2)31-17-7-15-26-24(29)18-20-11-13-22(14-12-20)27-25(30)28-16-6-5-9-21-8-3-4-10-23(21)28/h3-4,8,10-14,19H,5-7,9,15-18H2,1-2H3,(H,26,29)(H,27,30) |
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Potential Energy Epot(MMFF94)=87.3046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.557 g/mol | logS: -4.9399 | SlogP: 4.53514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0281896 | Sterimol/B1: 3.67453 | Sterimol/B2: 4.22075 | Sterimol/B3: 4.24862 | |||
| Sterimol/B4: 6.09085 | Sterimol/L: 23.9723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.651 | Positive charged surface: 558.548 | Negative charged surface: 231.103 | Volume: 434.5 | |||
| Hydrophobic surface: 675.276 | Hydrophilic surface: 114.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.