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| SMILES: | O=C(NC1CCCCC1C)CCc1c2c(n(c1)Cc1ccccc1)cccc2 |
| InChI: | InChI=1/C25H30N2O/c1-19-9-5-7-13-23(19)26-25(28)16-15-21-18-27(17-20-10-3-2-4-11-20)24-14-8-6-12-22(21)24/h2-4,6,8,10-12,14,18-19,23H,5,7,9,13,15-17H2,1H3,(H,26,28)/t19-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.7012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.528 g/mol | logS: -5.09912 | SlogP: 5.58347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0495461 | Sterimol/B1: 2.25057 | Sterimol/B2: 2.99696 | Sterimol/B3: 5.25716 | |||
| Sterimol/B4: 8.28156 | Sterimol/L: 19.9247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.39 | Positive charged surface: 461.218 | Negative charged surface: 230.623 | Volume: 398.875 | |||
| Hydrophobic surface: 622.705 | Hydrophilic surface: 73.685 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.