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| SMILES: | O=C1Nc2cc(ccc2N2C1CCC2)C(=O)NCc1cccnc1 |
| InChI: | InChI=1/C18H18N4O2/c23-17(20-11-12-3-1-7-19-10-12)13-5-6-15-14(9-13)21-18(24)16-4-2-8-22(15)16/h1,3,5-7,9-10,16H,2,4,8,11H2,(H,20,23)(H,21,24)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=126.222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.368 g/mol | logS: -2.87149 | SlogP: 2.1989 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0357818 | Sterimol/B1: 2.58651 | Sterimol/B2: 2.62273 | Sterimol/B3: 4.6113 | |||
| Sterimol/B4: 5.98668 | Sterimol/L: 16.9976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.004 | Positive charged surface: 387.61 | Negative charged surface: 177.394 | Volume: 304.25 | |||
| Hydrophobic surface: 425.156 | Hydrophilic surface: 139.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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: no related molecules available.