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| SMILES: | O(Cc1nnn(c1)CC1N2CC(C(C1)CC2)C(=O)NC1CCCC1)c1ccccc1 |
| InChI: | InChI=1/C23H31N5O2/c29-23(24-18-6-4-5-7-18)22-15-27-11-10-17(22)12-20(27)14-28-13-19(25-26-28)16-30-21-8-2-1-3-9-21/h1-3,8-9,13,17-18,20,22H,4-7,10-12,14-16H2,(H,24,29)/t17-,20+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.6053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.534 g/mol | logS: -2.7668 | SlogP: 3.1591 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100213 | Sterimol/B1: 3.07556 | Sterimol/B2: 4.95346 | Sterimol/B3: 6.31161 | |||
| Sterimol/B4: 6.66111 | Sterimol/L: 16.7937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.807 | Positive charged surface: 469.946 | Negative charged surface: 215.862 | Volume: 404.875 | |||
| Hydrophobic surface: 592.712 | Hydrophilic surface: 93.095 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules
