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| SMILES: | O1C2CCC1C(C(=O)[O-])C2C(=O)Nc1cn(nc1)Cc1ccccc1 |
| InChI: | InChI=1/C18H19N3O4/c22-17(15-13-6-7-14(25-13)16(15)18(23)24)20-12-8-19-21(10-12)9-11-4-2-1-3-5-11/h1-5,8,10,13-16H,6-7,9H2,(H,20,22)(H,23,24)/p-1/t13-,14+,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.5338 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.359 g/mol | logS: -2.29803 | SlogP: 0.6798 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0686225 | Sterimol/B1: 3.539 | Sterimol/B2: 3.66228 | Sterimol/B3: 4.13314 | |||
| Sterimol/B4: 5.50703 | Sterimol/L: 16.7379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.156 | Positive charged surface: 356.145 | Negative charged surface: 227.011 | Volume: 312.25 | |||
| Hydrophobic surface: 403.946 | Hydrophilic surface: 179.21 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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