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| SMILES: | O(C)c1cc(ccc1)CN(C(C(=O)NC1CCCCC1)c1ccc(cc1)C(C)C)C(=O)c1ncc nc1 |
| InChI: | InChI=1/C30H36N4O3/c1-21(2)23-12-14-24(15-13-23)28(29(35)33-25-9-5-4-6-10-25)34(30(36)27-19-31-16-17-32-27)20-22-8-7-11-26(18-22)37-3/h7-8,11-19,21,25,28H,4-6,9-10,20H2,1-3H3,(H,33,35)/t28-/m1/s1 |
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Potential Energy Epot(MMFF94)=225.499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.643 g/mol | logS: -5.79591 | SlogP: 5.8031 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169786 | Sterimol/B1: 2.42573 | Sterimol/B2: 3.68538 | Sterimol/B3: 7.21603 | |||
| Sterimol/B4: 9.56912 | Sterimol/L: 17.3949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.296 | Positive charged surface: 579.158 | Negative charged surface: 196.138 | Volume: 498.5 | |||
| Hydrophobic surface: 667.995 | Hydrophilic surface: 107.301 | |||||
| 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: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.