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| SMILES: | O=C(NCCC(C)C)C(N(C(=O)Cn1nnc2c1cccc2)C1CC1)c1cccnc1 |
| InChI: | InChI=1/C23H28N6O2/c1-16(2)11-13-25-23(31)22(17-6-5-12-24-14-17)29(18-9-10-18)21(30)15-28-20-8-4-3-7-19(20)26-27-28/h3-8,12,14,16,18,22H,9-11,13,15H2,1-2H3,(H,25,31)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=133.449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.517 g/mol | logS: -3.91138 | SlogP: 3.0828 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130023 | Sterimol/B1: 4.09245 | Sterimol/B2: 4.27767 | Sterimol/B3: 5.88869 | |||
| Sterimol/B4: 8.20982 | Sterimol/L: 18.253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.944 | Positive charged surface: 461.735 | Negative charged surface: 264.209 | Volume: 414.125 | |||
| Hydrophobic surface: 540.62 | Hydrophilic surface: 185.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.