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| SMILES: | O=C1Nc2c(cccc2)C12N1C(CC2C(=O)NC(CCc2ccccc2)C)CCC1 |
| InChI: | InChI=1/C25H29N3O2/c1-17(13-14-18-8-3-2-4-9-18)26-23(29)21-16-19-10-7-15-28(19)25(21)20-11-5-6-12-22(20)27-24(25)30/h2-6,8-9,11-12,17,19,21H,7,10,13-16H2,1H3,(H,26,29)(H,27,30)/t17-,19+,21+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.526 g/mol | logS: -4.79765 | SlogP: 3.76727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130183 | Sterimol/B1: 2.20543 | Sterimol/B2: 2.91312 | Sterimol/B3: 5.1923 | |||
| Sterimol/B4: 9.74012 | Sterimol/L: 17.0498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.068 | Positive charged surface: 428.457 | Negative charged surface: 211.611 | Volume: 404 | |||
| Hydrophobic surface: 557.75 | Hydrophilic surface: 82.318 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules
