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| SMILES: | O=C1Nc2c(cccc2)C12N1C(CC2C(=O)Nc2ccccc2C)CCC1 |
| InChI: | InChI=1/C22H23N3O2/c1-14-7-2-4-10-18(14)23-20(26)17-13-15-8-6-12-25(15)22(17)16-9-3-5-11-19(16)24-21(22)27/h2-5,7,9-11,15,17H,6,8,12-13H2,1H3,(H,23,26)(H,24,27)/t15-,17-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.445 g/mol | logS: -4.42363 | SlogP: 3.57692 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.215566 | Sterimol/B1: 2.07626 | Sterimol/B2: 5.01201 | Sterimol/B3: 6.25776 | |||
| Sterimol/B4: 6.42588 | Sterimol/L: 14.7076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.741 | Positive charged surface: 381.779 | Negative charged surface: 206.962 | Volume: 349.5 | |||
| Hydrophobic surface: 530.741 | Hydrophilic surface: 58 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
