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| SMILES: | O=C1Nc2c(cccc2)C12N1C(CC2C(=O)Nc2ccccc2CC)CCC1 |
| InChI: | InChI=1/C23H25N3O2/c1-2-15-8-3-5-11-19(15)24-21(27)18-14-16-9-7-13-26(16)23(18)17-10-4-6-12-20(17)25-22(23)28/h3-6,8,10-12,16,18H,2,7,9,13-14H2,1H3,(H,24,27)(H,25,28)/t16-,18+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=136.233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.472 g/mol | logS: -4.93885 | SlogP: 3.83087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.211555 | Sterimol/B1: 2.46707 | Sterimol/B2: 4.68623 | Sterimol/B3: 5.67139 | |||
| Sterimol/B4: 6.57073 | Sterimol/L: 14.8139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.529 | Positive charged surface: 384.869 | Negative charged surface: 201.66 | Volume: 365.25 | |||
| Hydrophobic surface: 493.663 | Hydrophilic surface: 92.866 | |||||
| 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
