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| SMILES: | O(C)c1cc(ccc1)C1N(CCn2c1ccc2)C(=O)CN(C(=O)NC(C)C)C1CC1 |
| InChI: | InChI=1/C23H30N4O3/c1-16(2)24-23(29)27(18-9-10-18)15-21(28)26-13-12-25-11-5-8-20(25)22(26)17-6-4-7-19(14-17)30-3/h4-8,11,14,16,18,22H,9-10,12-13,15H2,1-3H3,(H,24,29)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.8939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.518 g/mol | logS: -2.99689 | SlogP: 3.3726 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121836 | Sterimol/B1: 4.06748 | Sterimol/B2: 4.37345 | Sterimol/B3: 6.08572 | |||
| Sterimol/B4: 7.15087 | Sterimol/L: 16.8477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.797 | Positive charged surface: 488.105 | Negative charged surface: 218.692 | Volume: 409 | |||
| Hydrophobic surface: 549.166 | Hydrophilic surface: 157.631 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.