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| SMILES: | O(C)c1ccccc1N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)C(=O)Cn1nnc2c1ccc c2 |
| InChI: | InChI=1/C29H31N5O4/c1-38-26-14-8-7-13-25(26)34(27(36)19-33-24-12-6-5-11-23(24)31-32-33)28(20-15-17-22(35)18-16-20)29(37)30-21-9-3-2-4-10-21/h5-8,11-18,21,28,35H,2-4,9-10,19H2,1H3,(H,30,37)/t28-/m0/s1 |
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Potential Energy Epot(MMFF94)=158.76 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 513.598 g/mol | logS: -6.04115 | SlogP: 4.7308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.192083 | Sterimol/B1: 2.25981 | Sterimol/B2: 4.16508 | Sterimol/B3: 6.589 | |||
| Sterimol/B4: 11.7699 | Sterimol/L: 18.705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.164 | Positive charged surface: 497.648 | Negative charged surface: 289.515 | Volume: 489.25 | |||
| Hydrophobic surface: 643.679 | Hydrophilic surface: 143.485 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.