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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)CC1CCCCC1 |
| InChI: | InChI=1/C26H35N5O3/c32-26(27-13-19-6-7-24-25(11-19)34-17-33-24)23-16-30-9-8-20(23)12-22(30)15-31-14-21(28-29-31)10-18-4-2-1-3-5-18/h6-7,11,14,18,20,22-23H,1-5,8-10,12-13,15-17H2,(H,27,32)/t20-,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.598 g/mol | logS: -4.5519 | SlogP: 3.68917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0342598 | Sterimol/B1: 2.97816 | Sterimol/B2: 4.13163 | Sterimol/B3: 6.01837 | |||
| Sterimol/B4: 6.94778 | Sterimol/L: 22.0587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 782.316 | Positive charged surface: 589.805 | Negative charged surface: 192.511 | Volume: 451.5 | |||
| Hydrophobic surface: 644.825 | Hydrophilic surface: 137.491 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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
