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| SMILES: | O=C(NC(CC(=O)NC1CCCc2c1cccc2)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C26H26N2O2/c29-25(27-23-17-9-15-19-10-7-8-16-22(19)23)18-24(20-11-3-1-4-12-20)28-26(30)21-13-5-2-6-14-21/h1-8,10-14,16,23-24H,9,15,17-18H2,(H,27,29)(H,28,30)/t23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.3668 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.506 g/mol | logS: -6.02216 | SlogP: 4.93257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149055 | Sterimol/B1: 2.55168 | Sterimol/B2: 3.35932 | Sterimol/B3: 5.56126 | |||
| Sterimol/B4: 11.2023 | Sterimol/L: 15.2033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.02 | Positive charged surface: 418.919 | Negative charged surface: 287.101 | Volume: 405.375 | |||
| Hydrophobic surface: 653.894 | Hydrophilic surface: 52.126 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.