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| SMILES: | O(Cc1ccccc1)c1ccc(Nc2ncccc2C(=O)NC2CCCCC2)cc1 |
| InChI: | InChI=1/C25H27N3O2/c29-25(28-20-10-5-2-6-11-20)23-12-7-17-26-24(23)27-21-13-15-22(16-14-21)30-18-19-8-3-1-4-9-19/h1,3-4,7-9,12-17,20H,2,5-6,10-11,18H2,(H,26,27)(H,28,29) |
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Potential Energy Epot(MMFF94)=96.8978 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.51 g/mol | logS: -5.49387 | SlogP: 5.7331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0282814 | Sterimol/B1: 3.17817 | Sterimol/B2: 3.51905 | Sterimol/B3: 3.81189 | |||
| Sterimol/B4: 7.50562 | Sterimol/L: 22.8053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.274 | Positive charged surface: 488.085 | Negative charged surface: 243.189 | Volume: 401.75 | |||
| Hydrophobic surface: 676.985 | Hydrophilic surface: 54.289 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.