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| SMILES: | O=C1N(c2c(cccc2)C12N1C(CC2C(=O)NCc2ccccc2)CCC1)C |
| InChI: | InChI=1/C23H25N3O2/c1-25-20-12-6-5-11-18(20)23(22(25)28)19(14-17-10-7-13-26(17)23)21(27)24-15-16-8-3-2-4-9-16/h2-6,8-9,11-12,17,19H,7,10,13-15H2,1H3,(H,24,27)/t17-,19-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=112.255 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.472 g/mol | logS: -4.10121 | SlogP: 3.2369 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.203999 | Sterimol/B1: 2.20507 | Sterimol/B2: 4.21772 | Sterimol/B3: 6.33146 | |||
| Sterimol/B4: 7.57625 | Sterimol/L: 15.7823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.496 | Positive charged surface: 408.036 | Negative charged surface: 196.459 | Volume: 367.625 | |||
| Hydrophobic surface: 556.384 | Hydrophilic surface: 48.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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
